Information card for entry 4115530

Structure parameters

• Formula: C25.33333 H16.33333 Cl N4 O8
• Calculated formula: C25.3333 H16.3333 Cl N4 O8
• SMILES: C(Cl)(Cl)Cl.C(c1ccc(cc1)N(=O)=O)(c1ccc(N(=O)=O)cc1)(c1ccc(N(=O)=O)cc1)c1ccc(N(=O)=O)cc1
• 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: 22.276 ± 0.001 Å
• b: 22.276 ± 0.001 Å
• c: 25.348 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10893 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1455
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for all reflections: 0.1616
• Weighted residual factors for significantly intense reflections: 0.1331
• Goodness-of-fit parameter for all reflections: 1.036
• Goodness-of-fit parameter for significantly intense reflections: 1.284
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No