Information card for entry 7038641

Structure parameters

• Formula: C68 H60 N4 Na Ni O P4 Ti
• Calculated formula: C68 H60 N4 Na Ni O1.269 P4 Ti
• SMILES: [Ni]123[Ti]4([n]5c(ccc5)[P]4(c4ccccc4)c4ccccc4)(n4c([P]3(c3ccccc3)c3ccccc3)ccc4)(n3c([P]2(c2ccccc2)c2ccccc2)ccc3)n2c([P]1(c1ccccc1)c1ccccc1)ccc2.[Na+].O1CCCC1
• 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: 14.5006 ± 0.0003 Å
• b: 14.7943 ± 0.0003 Å
• c: 16.1167 ± 0.0003 Å
• α: 98.34 ± 0.001°
• β: 107.47 ± 0.001°
• γ: 94.6 ± 0.001°
• Cell volume: 3234.93 ± 0.11 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No