Information card for entry 4032041

Structure parameters

• Formula: C48 H71 B P2 Pd
• Calculated formula: C48 H71 B P2 Pd
• SMILES: [Pd]12[P](C3CCCCC3)(C3CCCCC3)c3c(cccc3)[B]2(c2c([P]1(C1CCCCC1)C1CCCCC1)cccc2)c1ccccc1.C(CCCC)C
• Title of publication: A T-shape diphosphinoborane palladium(0) complex.
• Authors of publication: Steinhoff, Patrick; Tauchert, Michael E.
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2016
• Journal volume: 12
• Pages of publication: 1573 - 1576
• a: 11.3 ± 0.001 Å
• b: 14.4355 ± 0.0013 Å
• c: 26.239 ± 0.002 Å
• α: 90°
• β: 94.704 ± 0.002°
• γ: 90°
• Cell volume: 4265.7 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0408
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No