Information card for entry 8107112

Structure parameters

• Formula: C60 H66 N2 Ti2
• Calculated formula: C60 H66 N2 Ti2
• Title of publication: Crystal structure of an isomeric bis[(η 5:η 1-6,6-di-p-tolylpentafulvene)(η 5-pentamethylcyclopentadienyl)titanium(III)]-μ 2,η 1:η 1-dinitrogen complex, C60H66N2Ti2
• Authors of publication: Oswald, Tim; Frey, Annika; Schmidtmann, Marc; Beckhaus, Rüdiger
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 4
• Pages of publication: 1095 - 1097
• a: 8.807 ± 0.0003 Å
• b: 11.9544 ± 0.0005 Å
• c: 12.3447 ± 0.0005 Å
• α: 66.7623 ± 0.0013°
• β: 89.0505 ± 0.0013°
• γ: 80.9952 ± 0.0013°
• Cell volume: 1178.06 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No