Information card for entry 4340664

Structure parameters

• Formula: C42 H52 O P2 Pd
• Calculated formula: C42 H52 O P2 Pd
• SMILES: [Pd]12([P](c3c(Cc4c([P]1(C(C)C)C(C)C)cccc4)cccc3)(C(C)C)C(C)C)[CH](=[CH]2c1ccccc1)C(=O)/C=C/c1ccccc1
• 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: 13.054 ± 0.003 Å
• b: 15.323 ± 0.003 Å
• c: 18.24 ± 0.004 Å
• α: 90°
• β: 93.755 ± 0.006°
• γ: 90°
• Cell volume: 3640.6 ± 1.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0801
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No