Information card for entry 7010130

Structure parameters

• Formula: C50 H57 Br Cl2 N2 Ni P2
• Calculated formula: C50 H57 Br Cl2 N2 Ni P2
• SMILES: [Ni]12(Br)[N](c3c(cccc3C(C)C)C(C)C)=P(c3ccccc3)(c3ccccc3)C2P(c2ccccc2)(c2ccccc2)=[N]1c1c(cccc1C(C)C)C(C)C.C(Cl)Cl
• Title of publication: Sterically hindered iminophosphorane complexes of vanadium, iron, cobalt and nickel: a synthetic, structural and catalytic study †
• Authors of publication: Al-Benna, Sarah; Sarsfield, Mark J.; Thornton-Pett, Mark; Ormsby, Daniel L.; Maddox, Peter J.; Brès, Philippe; Bochmann, Manfred
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 23
• Pages of publication: 4247
• a: 13.0035 ± 0.0001 Å
• b: 21.2311 ± 0.0002 Å
• c: 18.1551 ± 0.0001 Å
• α: 90°
• β: 107.994 ± 0.0005°
• γ: 90°
• Cell volume: 4767.08 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0307
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No