Information card for entry 4340669

Structure parameters

• Formula: C39 H52 Br N O2 P2 Pd
• Calculated formula: C39 H52 Br N O2 P2 Pd
• SMILES: [Pd]1([P](C(C)C)(C(C)C)c2ccccc2CCc2ccccc2[P]1(C(C)C)C(C)C)(Br)c1ccc(N(=O)=O)cc1.c1(ccccc1)C
• 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: 10.9023 ± 0.0004 Å
• b: 11.668 ± 0.0004 Å
• c: 16.3181 ± 0.0006 Å
• α: 80.534 ± 0.001°
• β: 83.749 ± 0.001°
• γ: 68.302 ± 0.001°
• Cell volume: 1899.83 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No