Dataset Information

1,4-Diaza-bicyclo-[2.2.2]octa-ne-trans,trans-hexa-2,4-dienedioic acid (1/1).

ABSTRACT: The title 1:1 co-crystal, C(6)H(12)N(2)·C(6)H(6)O(4), the dicarb-oxy-lic acid mol-ecule is close to planar [r.m.s. deviation from the mean plane = 0.07?(1)?Å]. In the crystal, the two mol-ecules are arranged alternately and are linked by O-H?N hydrogen bonds, leading to the formation of a chain along the [20-1] direction. The chains are assembled into a two-dimensional framework parallel to the (102) plane through weak C-H?O hydrogen bonds between the two types of mol-ecules.

SUBMITTER: Moon SH

PROVIDER: S-EPMC3414279 | biostudies-literature | 2012 Aug

REPOSITORIES: biostudies-literature

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1,4-Diaza-bicyclo-[2.2.2]octa-ne-trans,trans-hexa-2,4-dienedioic acid (1/1).

Moon Suk-Hee SH Park Ki-Min KM

Acta crystallographica. Section E, Structure reports online 20120704 Pt 8

The title 1:1 co-crystal, C(6)H(12)N(2)·C(6)H(6)O(4), the dicarb-oxy-lic acid mol-ecule is close to planar [r.m.s. deviation from the mean plane = 0.07 (1) Å]. In the crystal, the two mol-ecules are arranged alternately and are linked by O-H⋯N hydrogen bonds, leading to the formation of a chain along the [20-1] direction. The chains are assembled into a two-dimensional framework parallel to the (102) plane through weak C-H⋯O hydrogen bonds between the two types of mol-ecules. ...[more]

PMID: 22904812

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Project description:In the structures of 1:1 and 1:2 adducts of phosphanetricarbo-nitrile (C3N3P) with 1,4-di-aza-bicyclo-[2.2.2]octane (C6H12N2), the 1:1 adduct crystallizes in the ortho-rhom-bic space group, Pbcm, with four formula units in the unit cell (Z' = 0.5). The P(CN)3 unit lies on a crystallographic mirror plane while the C6H12N2 unit lies on a crystallographic twofold axis passing through one of the C-C bonds. The P(CN)3 moiety has close to C 3v symmetry and is stabilized by forming adducts with two symmetry-related C6H12N2 units. The phospho-rus atom is in a five-coordinate environment. As a result of the symmetry, the two trans angles are equal so τ5 = 0.00 and thus the geometrical description could be considered to be square pyramidal. However, the electronic geometry is distorted octa-hedral with the lone pair on the phospho-rous occupying the sixth position. As would be expected from VSEPR considerations, the repulsion of the lone-pair electrons with the equatorial bonding electrons means that the trans angles for the latter are considerably reduced from 180° to 162.01 (4)°, so the best description of the overall geometry for phospho-rus is distorted square pyramidal. The 1:2 adduct crystallizes in the monoclinic space group, P21/m with two formula units in the asymmetric unit (i.e. Z' = 1/2). The P(CN)3 moiety lies on a mirror plane and one of the two C6H12N2 (dabco) mol-ecules also lies on a mirror plane. The symmetry of the P(CN)3 unit is close to C 3v. There are three P⋯N inter-actions and consequently the mol-ecular geometry of the phospho-rus atom is distorted octa-hedral. This must mean that the lone pair of electrons on the phospho-rus atom is not sterically active. For the 1:1 adduct, there are weak associations between the phospho-rus atom and one of the terminal nitro-gen atoms from the C≡ N moiety, forming chains in the a-axis direction. In addition there are weak C-H⋯N inter-actions between a terminal nitro-gen atoms from the C≡N moiety and the C6H12N2 mol-ecules, which form sheets perpendicular to the a axis.

Dataset Information

1,4-Diaza-bicyclo-[2.2.2]octa-ne-trans,trans-hexa-2,4-dienedioic acid (1/1).

Publications

1,4-Diaza-bicyclo-[2.2.2]octa-ne-trans,trans-hexa-2,4-dienedioic acid (1/1).

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