Information card for entry 7151562

Structure parameters

• Chemical name: 7-Carboxy-2,4-dimethyl-5H-benzo[b][1,4]diazepin-ium picrate
• Formula: C19 H19 N5 O10
• Calculated formula: C19 H19 N5 O10
• SMILES: [NH+]1=C(C=C(Nc2cc(ccc12)C(=O)O)C)C.c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.OC
• Title of publication: On benzo[b][1,4]diazepinium-olates, -thiolates and -carboxylates as anti-Hückel mesomeric betaines.
• Authors of publication: Schmidt, Andreas; Shilabin, Abbas Gholipour; Nieger, Martin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 23
• Pages of publication: 4342 - 4350
• a: 8.8117 ± 0.0002 Å
• b: 11.0726 ± 0.0002 Å
• c: 11.2477 ± 0.0003 Å
• α: 79.339 ± 0.001°
• β: 73.059 ± 0.001°
• γ: 86.946 ± 0.001°
• Cell volume: 1031.68 ± 0.04 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No