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Crystal structure of 3,3'-biisoxazole-5,5'-bis(methyl-ene) dinitrate (BIDN).

ABSTRACT: The mol-ecular structure of the title energetic compound, C₈H₆N₄O₈, is composed of two planar isoxazole rings and two near planar alkyl-nitrate groups (r.m.s deviation = 0.006?Å). In the crystal, the mol-ecule sits on an inversion center, thus Z' = 0.5. The dihedral angle between the isoxazole ring and the nitrate group is 69.58?(8)°. van der Waals contacts dominate the inter-molecular inter-actions. Inversion-related rings are in close slip-stacked proximity, with an inter-planar separation of 3.101?(3)?Å [centroid-centroid distance = 3.701?(3)?Å]. The measured and calculated densities are in good agreement (1.585 versus 1.610?Mg?m^-3).

SUBMITTER: Sausa RC

PROVIDER: S-EPMC5382641 | biostudies-literature | 2017 Apr

REPOSITORIES: biostudies-literature

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Crystal structure of 3,3'-biisoxazole-5,5'-bis(methyl-ene) dinitrate (BIDN).

Sausa Rosario C RC Pesce-Rodriguez Rose A RA Wingard Leah A LA Guzmán Pablo E PE Sabatini Jesse J JJ

Acta crystallographica. Section E, Crystallographic communications 20170331 Pt 4

The mol-ecular structure of the title energetic compound, C8H6N4O8, is composed of two planar isoxazole rings and two near planar alkyl-nitrate groups (r.m.s deviation = 0.006 Å). In the crystal, the mol-ecule sits on an inversion center, thus Z' = 0.5. The dihedral angle between the isoxazole ring and the nitrate group is 69.58 (8)°. van der Waals contacts dominate the inter-molecular inter-actions. Inversion-related rings are in close slip-sta ...[more]

PMID: 28435740

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