Information card for entry 1519510

Structure parameters

• Formula: C62 H90 F N9 O10
• Calculated formula: C62 H90 F N9 O10
• SMILES: [F-].O=N(=O)c1cc(NC(=O)c2[n-]c(c(c2c2ccccc2)c2ccccc2)C(=O)Nc2cc(N(=O)=O)cc(N(=O)=O)c2)cc(N(=O)=O)c1.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: bis(Tetra-n-butylammonium)N,N'-bis(3,5-dinitrophenyl)-3,4-diphenyl-1H- pyrrolate-2,5-dicarboxamide chloride
• Authors of publication: Camiolo, S.; Gale, Phil A.; Light, Mark E.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2002
• Pages of publication: 22
• a: 13.408 ± 0.005 Å
• b: 15.847 ± 0.005 Å
• c: 17.023 ± 0.005 Å
• α: 73.042 ± 0.005°
• β: 74.733 ± 0.005°
• γ: 68.046 ± 0.005°
• Cell volume: 3159.9 ± 1.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.4882
• Residual factor for significantly intense reflections: 0.1467
• Weighted residual factors for significantly intense reflections: 0.27
• Weighted residual factors for all reflections included in the refinement: 0.4036
• Goodness-of-fit parameter for all reflections included in the refinement: 0.812
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No