Information card for entry 4340665

Structure parameters

• Formula: C43 H54 O P2 Pd
• Calculated formula: C43 H54 O P2 Pd
• SMILES: [Pd]12([P](c3c(CCc4c([P]1(C(C)C)C(C)C)cccc4)cccc3)(C(C)C)C(C)C)[CH](C(=O)/C=C/c1ccccc1)=[CH]2c1ccccc1
• 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: 9.8272 ± 0.0004 Å
• b: 18.7287 ± 0.0009 Å
• c: 10.3022 ± 0.0005 Å
• α: 90°
• β: 90.438 ± 0.002°
• γ: 90°
• Cell volume: 1896.07 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0238
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0453
• Weighted residual factors for all reflections included in the refinement: 0.0462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No