Information card for entry 7229598

Structure parameters

• Chemical name: 4-nitro-o-phenylene-diamine
• Formula: C6 H7 N3 O2
• Calculated formula: C6 H7 N3 O2
• SMILES: c1cc(c(cc1N(=O)=O)N)N
• Title of publication: Influence of substituents on the acceptor properties of the amino groups in the diaminobenzene analogues
• Authors of publication: Shishkina, Svitlana V.; Konovalova, Irina S.; Shishkin, Oleg. V.; Boyko, Alexander N.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 3.6679 ± 0.0007 Å
• b: 10.1769 ± 0.0019 Å
• c: 17.203 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 642.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 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: 0.0448
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No