Information card for entry 7000509

Structure parameters

• Formula: C30 H54 Ni P4
• Calculated formula: C30 H54 Ni P4
• SMILES: [Ni]123456([P]7=[C]3(P1C(=C7C(C)(C)C)C(C)(C)C)C(C)(C)C)[p]1[c]4([p]2[c]5([c]61C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Syntheses, structural studies, photoelectron spectra and density functional theory calculations of the “pseudo” tetraphospha-metallocenes [M(η-P2C3But3)2], (M = Ni, Pd, Pt)
• Authors of publication: Cloke, F. Geoffrey N.; Green, Jennifer C.; Hitchcock, Peter B.; Nixon, John F.; Suter, James L.; Wilson, D. James
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 7
• Pages of publication: 1164 - 1171
• a: 17.396 ± 0.004 Å
• b: 9.479 ± 0.002 Å
• c: 20.102 ± 0.008 Å
• α: 90°
• β: 103.84 ± 0.03°
• γ: 90°
• Cell volume: 3218.5 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0753
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No