Information card for entry 4109174

Structure parameters

• Formula: C18 H34 B10 P2 Pt
• Calculated formula: C18 H34 B10 P2 Pt
• SMILES: [Pt]1234([P](C)(C)c5ccccc5)([P](C)(C)c5ccccc5)[CH]56[BH]71[CH]18[BH]9%107[BH]7%116[BH]625[BH]253[BH]376[BH]69%11[BH]78%10[BH]412[BH]5367
• Title of publication: The Conformations of 13-Vertex ML~2~C~2~B~10~ Metallacarboranes: Experimental and Computational Studies
• Authors of publication: Kelly J. Dalby; David Ellis; Stefan Erhardt; Ruaraidh D. McIntosh; Stuart A. Macgregor; Karen Rae; Georgina M. Rosair; Volker Settels; Alan J. Welch; Bruce E. Hodson; Thomas D. McGrath; F. Gordon A. Stone
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 3302 - 3314
• a: 13.6694 ± 0.0009 Å
• b: 10.5522 ± 0.0007 Å
• c: 17.3895 ± 0.0012 Å
• α: 90°
• β: 100.028 ± 0.003°
• γ: 90°
• Cell volume: 2470 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0182
• Residual factor for significantly intense reflections: 0.0156
• Weighted residual factors for significantly intense reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.0397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No