Information card for entry 4115533

Structure parameters

• Formula: C43 H40 N4 O8
• Calculated formula: C43 H40 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(cc(cc(c1)C)C)C.c1(cc(cc(c1)C)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: 9.968 ± 0.001 Å
• b: 13.147 ± 0.001 Å
• c: 15.747 ± 0.001 Å
• α: 72.4 ± 0.01°
• β: 80.83 ± 0.01°
• γ: 88.49 ± 0.01°
• Cell volume: 1941.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.087
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.1981
• Weighted residual factors for all reflections included in the refinement: 0.2139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No