Information card for entry 1540383

Structure parameters

• Common name: L1TiNi
• Formula: C43 H68 N4 Ni O P3 Ti
• Calculated formula: C43 H68 N4 Ni O P3 Ti
• SMILES: [Ni]123[P](CN4c5c([N]67c8ccccc8N(C[P]1(C(C)C)C(C)C)[Ti]347N(c1c6cccc1)C[P]2(C(C)C)C(C)C)cccc5)(C(C)C)C(C)C.O1CCCC1
• Title of publication: Configuring Bonds between First-Row Transition Metals.
• Authors of publication: Eisenhart, Reed J.; Clouston, Laura J.; Lu, Connie C.
• Journal of publication: Accounts of chemical research
• Year of publication: 2015
• Journal volume: 48
• Journal issue: 11
• Pages of publication: 2885 - 2894
• a: 12.5471 ± 0.0003 Å
• b: 14.0969 ± 0.0004 Å
• c: 24.6228 ± 0.0007 Å
• α: 91.787 ± 0.001°
• β: 98.742 ± 0.001°
• γ: 94.687 ± 0.001°
• Cell volume: 4286 ± 0.2 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: 0.0812
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No