Information card for entry 1519604

Structure parameters

• Formula: C38 H76 Cl2 Fe O6 P2 Pd
• Calculated formula: C38 H76 Cl2 Fe O6 P2 Pd
• SMILES: [c]123[c]4([c]5([c]6([c]1(C)[Fe]17893456[c]3([c]1([c]7([c]8([c]93C)C)C)C)[P+](C(C)C)(C(C)C)[C@@H]1[C@@H]3CC[CH]4=[CH](CC1)[Pd]34([P]2(C(C)C)C(C)C)Cl)C)C)C.[Cl-].O.O.O.O.O.O.[c]123[c]4([c]5([c]6([c]1(C)[Fe]17893456[c]3([c]1([c]7([c]8([c]93C)C)C)C)[P+](C(C)C)(C(C)C)[C@H]1[C@H]3CC[CH]4=[CH](CC1)[Pd]34([P]2(C(C)C)C(C)C)Cl)C)C)C.[Cl-].O.O.O.O.O.O
• Title of publication: C38H76Cl2FeO6P2Pd
• Authors of publication: Butler, Ian. R.; Horton, Peter N.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2004
• Pages of publication: 657
• a: 23.024 ± 0.002 Å
• b: 12.4019 ± 0.0006 Å
• c: 15.574 ± 0.001 Å
• α: 90°
• β: 109.102 ± 0.007°
• γ: 90°
• Cell volume: 4202.2 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• 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: 0.0389
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No