Information card for entry 4115535

Structure parameters

• Formula: C33 H26 N4 O8
• Calculated formula: C33 H26 N4 O8
• SMILES: C(c1ccc(cc1)N(=O)=O)(c1ccc(cc1)N(=O)=O)(c1ccc(cc1)N(=O)=O)c1ccc(cc1)N(=O)=O.c1(c(cccc1)C)C
• 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: 18.642 ± 0.003 Å
• b: 18.706 ± 0.004 Å
• c: 34.164 ± 0.006 Å
• α: 90°
• β: 97.36 ± 0.05°
• γ: 90°
• Cell volume: 11815 ± 4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2244
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.2183
• Weighted residual factors for all reflections included in the refinement: 0.2484
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No