Information card for entry 7028010

Structure parameters

• Formula: C42 H51 Fe O3 P2 Rh
• Calculated formula: C42 H51 Fe O3 P2 Rh
• SMILES: [Rh]1([P]([c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[c]2([cH]7[cH]8[cH]9[cH]%102)C(=O)O1)(c1ccccc1)c1ccccc1)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)C#[O]
• Title of publication: Synthesis, characterization and structure of rhodium(I) carbonyl complexes with O,P-chelating 1′-(diphenylphosphino)ferrocenecarboxylate or P-monodentate 1′-(diphenylphosphino)ferrocenecarboxylic acid
• Authors of publication: Štěpnička, Petr; Císařová, Ivana
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1998
• Journal issue: 17
• Pages of publication: 2807
• a: 9.9011 ± 0.0012 Å
• b: 12.875 ± 0.005 Å
• c: 15.427 ± 0.0018 Å
• α: 96.69 ± 0.011°
• β: 101.283 ± 0.01°
• γ: 94.459 ± 0.012°
• Cell volume: 1905.2 ± 0.8 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No