Information card for entry 7121026

Structure parameters

• Formula: C76 H66 Cl4 Ni P4
• Calculated formula: C76 H66 Cl4 Ni P4
• SMILES: [Ni]([P]1(Cl)C2c3ccccc3C1c1ccccc21)([P]1(Cl)C2c3ccccc3C1c1ccccc21)([P]1(Cl)C2c3ccccc3C1c1ccccc21)[P]1(Cl)C2c3ccccc3C1c1ccccc21.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.CCCCC
• 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: 15.3354 ± 0.0008 Å
• b: 26.2108 ± 0.0016 Å
• c: 16.4415 ± 0.001 Å
• α: 90°
• β: 103.332 ± 0.002°
• γ: 90°
• Cell volume: 6430.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No