Information card for entry 7045539

Structure parameters

• Formula: C52 H53 B Ni P2
• Calculated formula: C52 H53 B Ni P2
• SMILES: [Ni]12([P](c3ccccc3)(c3ccccc3)B([P]1(c1ccccc1)c1ccccc1)c1c(cc(cc1C)C)C)[C](=[C]2c1ccccc1)c1ccccc1.CCCCC
• Title of publication: Expanding the allyl analogy: accessing η³-P,B,P diphosphinoborane complexes of group 10.
• Authors of publication: Drover, Marcus W.; Peters, Jonas C.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 11
• Pages of publication: 3733 - 3738
• a: 12.1658 ± 0.0007 Å
• b: 13.5588 ± 0.0009 Å
• c: 14.0817 ± 0.0009 Å
• α: 77.118 ± 0.002°
• β: 70.587 ± 0.002°
• γ: 85.824 ± 0.002°
• Cell volume: 2135.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0922
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No