Information card for entry 7038642

Structure parameters

• Formula: C65 H52 N4 Ni O P4 Ti
• Calculated formula: C65 H52 N4 Ni O P4 Ti
• SMILES: [Ti]1234([Ni]([P](c5ccccc5)(c5n4ccc5)c4ccccc4)([P](c4ccccc4)(c4n2ccc4)c2ccccc2)([P](c2n3ccc2)(c2ccccc2)c2ccccc2)C#[O])[P](c2n1ccc2)(c1ccccc1)c1ccccc1
• Title of publication: Structure and bonding of group 4-nickel heterobimetallics supported by 2-(diphenylphosphino)pyrrolide ligands.
• Authors of publication: Dunn, Peter L.; Carlson, Rebecca K.; Gagliardi, Laura; Tonks, Ian A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 24
• Pages of publication: 9892 - 9901
• a: 11.6014 ± 0.0016 Å
• b: 12.1966 ± 0.0016 Å
• c: 21.545 ± 0.003 Å
• α: 75.265 ± 0.006°
• β: 76.711 ± 0.006°
• γ: 67.796 ± 0.006°
• Cell volume: 2699.1 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1081
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No