Information card for entry 4038039

Structure parameters

• Formula: C9 H5 Br N4 O
• Calculated formula: C9 H5 Br N4 O
• SMILES: Brc1ccc(C2=NC2C(=O)N=N#N)cc1
• Title of publication: 2H-Azirine-2-carbonyl Azides: Preparation and Use as N-Heterocyclic Building Blocks.
• Authors of publication: Funt, Liya D.; Krivolapova, Yulia V.; Khoroshilova, Olesya V.; Novikov, Mikhail Sergeevich; Khlebnikov, Alexander F.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 14.7524 ± 0.0005 Å
• b: 5.3118 ± 0.0001 Å
• c: 12.5363 ± 0.0003 Å
• α: 90°
• β: 101.064 ± 0.003°
• γ: 90°
• Cell volume: 964.11 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1528
• Weighted residual factors for all reflections included in the refinement: 0.1559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No