Information card for entry 4102277

Structure parameters

• Formula: C21 H21 Br3 In O3 P
• Calculated formula: C21 H21 Br3 In O3 P
• SMILES: O(c1ccc([P]([In](Br)(Br)Br)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1)C
• Title of publication: Solid-State 115In and 31P NMR Studies of Triarylphosphine Indium Trihalide Adducts
• Authors of publication: Fu Chen; Guibin Ma; Guy M. Bernard; Ronald G. Cavell; Robert McDonald; Michael J. Ferguson; Roderick E. Wasylishen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 5479 - 5493
• a: 12.8528 ± 0.0014 Å
• b: 12.8528 ± 0.0014 Å
• c: 8.5383 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1221.5 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0279
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections included in the refinement: 0.0613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No