Information card for entry 4338517

Structure parameters

• Formula: C22 H30 Br O3 P Ru
• Calculated formula: C22 H30 Br O3 P Ru
• SMILES: [Ru]12345(Br)([P]67OCC(CO6)(CO7)CC)(c6ccccc6)[c]6([cH]1[cH]2[c]3([cH]4[cH]56)C(C)C)C
• Title of publication: C-H Activation of Pyrazolyl Ligands by Ru(II).
• Authors of publication: Joslin, Evan E.; Quillian, Brandon; Gunnoe, T. Brent; Cundari, Thomas R.; Sabat, Michal; Myers, William H.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 6270 - 6279
• a: 7.1218 ± 0.0002 Å
• b: 13.8532 ± 0.0004 Å
• c: 23.3707 ± 0.0007 Å
• α: 90°
• β: 94.316 ± 0.001°
• γ: 90°
• Cell volume: 2299.21 ± 0.12 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0377
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections included in the refinement: 0.0641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No