Information card for entry 4130932

Structure parameters

• Chemical name: ENDO-D4-2
• Formula: C65 H68 B D4 F24 P2 Rh
• Calculated formula: C65 H68 B D4 F24 P2 Rh
• Title of publication: Selective C-H Activation at a Molecular Rhodium Sigma-Alkane Complex by Solid/Gas Single-Crystal to Single-Crystal H/D Exchange.
• Authors of publication: Chadwick, F. Mark; Krämer, Tobias; Gutmann, Torsten; Rees, Nicholas H.; Thompson, Amber L.; Edwards, Alison J.; Buntkowsky, Gerd; Macgregor, Stuart A.; Weller, Andrew S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 40
• Pages of publication: 13369 - 13378
• a: 19.0579 ± 0.0002 Å
• b: 17.9828 ± 0.0002 Å
• c: 19.5453 ± 0.0002 Å
• α: 90°
• β: 91.7138 ± 0.0009°
• γ: 90°
• Cell volume: 6695.46 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2699
• Residual factor for significantly intense reflections: 0.1918
• Weighted residual factors for all reflections: 0.3527
• Weighted residual factors for significantly intense reflections: 0.1781
• Weighted residual factors for all reflections included in the refinement: 0.1631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2632
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 0.85 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No