Information card for entry 2202570

Structure parameters

• Common name: 1-nitro-7,8-diazapentalene
• Chemical name: 1-nitro-7,8-diazapentalene
• Formula: C6 H5 N3 O2
• Calculated formula: C6 H5 N3 O2
• SMILES: c1(ccn2cccn12)N(=O)=O
• Title of publication: 1-Nitro-7,8-diazapentalene
• Authors of publication: Butcher, Ray J.; Bottaro, Jeffrey C.; Gilardi, R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1777 - o1779
• a: 4.0213 ± 0.0001 Å
• b: 6.912 ± 0.0001 Å
• c: 23.0998 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 642.06 ± 0.02 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes