Information card for entry 4073707

Structure parameters

• Formula: C72 H72 B N6 P2 Rh
• Calculated formula: C66 H58 B N6 P2 Rh
• SMILES: c1(ccccc1)[P](c1ccccc1)(c1ccccc1)[Rh]1([n]2c(cc(C)n2[BH](n2c(cc(c3ccccc3)[n]12)C)n1c(cc(c2ccccc2)n1)C)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis, Structure, and Hydrothiolation Activity of Rhodium Pyrazolylborate Complexes
• Authors of publication: Fraser, Lauren R.; Bird, Jeffrey; Wu, Qiming; Cao, Changsheng; Patrick, Brian O.; Love, Jennifer A.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 23
• Pages of publication: 5602
• a: 14.9 ± 0.0005 Å
• b: 14.8303 ± 0.0005 Å
• c: 29.46 ± 0.001 Å
• α: 90°
• β: 92.26 ± 0.002°
• γ: 90°
• Cell volume: 6504.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0581
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No