Information card for entry 7121027

Structure parameters

• Formula: C40 H44 N2 Ni P2
• Calculated formula: C40 H44 N2 Ni P2
• SMILES: [Ni]123([P]4(N(C)C)C5c6ccccc6C4c4ccccc54)([P]4(N(C)C)C5c6ccccc6C4c4ccccc54)[CH]4CC[CH]1=[CH]2CC[CH]3=4
• Title of publication: Mild electrochemical synthesis of metal phosphides with dibenzo-7-phosphanorbornadiene derivatives: mechanistic insights and application to proton reduction in water.
• Authors of publication: Shida, Naoki; Buss, Joshua A.; Agapie, Theodor
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 7
• Pages of publication: 767 - 770
• a: 10.1578 ± 0.0005 Å
• b: 12.6891 ± 0.0007 Å
• c: 13.5459 ± 0.0007 Å
• α: 101.964 ± 0.002°
• β: 90.747 ± 0.002°
• γ: 105.179 ± 0.002°
• Cell volume: 1644.27 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0656
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.088
• 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