Information card for entry 4074044

Structure parameters

• Formula: C47 H76 Cl2 N2 O2 P2 Rh2 Zr
• Calculated formula: C47 H76 Cl2 N2 O2 P2 Rh2 Zr
• SMILES: [Rh]1234([Cl][Zr]56([Cl][Rh]789([P@@]6(c6c%10Oc%11c([P@@]15C(C)(C)C)cccc%11C(C)(C)c%10ccc6)C(C)(C)C)[CH]1=[CH]7CC[CH]8=[CH]9CC1)(N(C)C)N(C)C)[CH]1=[CH]2CC[CH]3=[CH]4CC1.O(CC)CC.[Rh]1234([Cl][Zr]56([Cl][Rh]789([P@]6(c6c%10Oc%11c([P@]15C(C)(C)C)cccc%11C(C)(C)c%10ccc6)C(C)(C)C)[CH]1=[CH]7CC[CH]8=[CH]9CC1)(N(C)C)N(C)C)[CH]1=[CH]2CC[CH]3=[CH]4CC1.O(CC)CC
• Title of publication: Mono-, Di-, and Trinuclear Complexes Featuring the New Bis(phosphido) Ligand 4,5-Bis(tert-butylphosphido)-9,9-dimethylxanthene ([POP]2−)
• Authors of publication: Turculet, Laura; McDonald, Robert
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 27
• Pages of publication: 6821
• a: 20.062 ± 0.003 Å
• b: 12.504 ± 0.002 Å
• c: 21.195 ± 0.004 Å
• α: 90°
• β: 110.51 ± 0.002°
• γ: 90°
• Cell volume: 4979.8 ± 1.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 8
• 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: 0.0652
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No