Information card for entry 4115524

Structure parameters

• Formula: C29 H19.33 N4.67 O9.33
• Calculated formula: C29 H19.3333 N4.66667 O9.33333
• SMILES: C(c1ccc(N(=O)=O)cc1)(c1ccc(N(=O)=O)cc1)(c1ccc(N(=O)=O)cc1)c1ccc(N(=O)=O)cc1.N(=O)(=O)c1ccccc1
• Title of publication: Inclusion Compounds of Tetrakis(4-nitrophenyl)methane: C-H...O Networks, Pseudopolymorphism, and Structural Transformations
• Authors of publication: Ram Thaimattam; Feng Xue; Jagarlapudi A. R. P. Sarma; Thomas C. W. Mak; Gautam R. Desiraju
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 4432 - 4445
• a: 13.055 ± 0.0018 Å
• b: 13.055 ± 0.0018 Å
• c: 22.754 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3878 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.1339
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No