Information card for entry 4340661

Structure parameters

• Formula: C30 H46 Cl2 O4 P2 Pd
• Calculated formula: C30 H46 Cl2 O4 P2 Pd
• SMILES: [Pd]1([P](c2c(cccc2)Cc2c([P]1(C(C)C)C(C)C)cccc2)(C(C)C)C(C)C)(OC(=O)C)OC(=O)C.C(Cl)Cl
• Title of publication: Flexible Coordination of Diphosphine Ligands Leading to cis and trans Pd(0), Pd(II), and Rh(I) Complexes.
• Authors of publication: Comanescu, Cezar C.; Iluc, Vlad M.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 16
• Pages of publication: 8517 - 8528
• a: 9.3254 ± 0.0011 Å
• b: 11.7802 ± 0.0013 Å
• c: 30.612 ± 0.004 Å
• α: 90°
• β: 91.014 ± 0.002°
• γ: 90°
• Cell volume: 3362.4 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0496
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No