Information card for entry 2206254

Structure parameters

• Chemical name: Diethyl 2,8-diamino-4,10-bis(3-nitrophenyl)naphtha[1,2-b;6,5-b']dipyran- 3,9-dicarboxylate dimethylformamide disolvate
• Formula: C40 H42 N6 O12
• Calculated formula: C40 H42 N6 O12
• SMILES: C1(=C([C@@H](c2c(c3c(c4c([C@@H](C(=C(N)O4)C(=O)OCC)c4cccc(N(=O)=O)c4)cc3)cc2)O1)c1cccc(c1)N(=O)=O)C(=O)OCC)N.O=CN(C)C.N(C=O)(C)C
• Title of publication: Diethyl 2,8-diamino-4,10-bis(3-nitrophenyl)naphtho[1,2-<i>b</i>;6,5-<i>b</i>']dipyran-3,9-dicarboxylate dimethylformamide disolvate
• Authors of publication: Yu-Cheng Wang; Xiang-Shan Wang; Zhao-Sen Zeng; Da-Qing Shi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2027 - o2029
• a: 8.355 ± 0.001 Å
• b: 9.75 ± 0.001 Å
• c: 12.202 ± 0.002 Å
• α: 99.292 ± 0.003°
• β: 96.912 ± 0.003°
• γ: 97.103 ± 0.003°
• Cell volume: 963.4 ± 0.2 ų
• Cell temperature: 289 ± 2 K
• Ambient diffraction temperature: 289 ± 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: 0.0955
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.2198
• Weighted residual factors for all reflections included in the refinement: 0.2415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes