Information card for entry 8106638

Structure parameters

• Formula: C42 H55 N Si Ti
• Calculated formula: C42 H55 N Si Ti
• SMILES: [Ti]123456789(N([Si](C)(C)C)C(c%10ccccc%10)C=C9)([c]9([cH]1[cH]2[cH]3[cH]49)C1C2CC3CC1CC(C2)C3)[c]1([cH]5[cH]6[cH]7[cH]81)C1C2CC3CC1CC(C2)C3
• Title of publication: Crystal structure of 1,1-bis(η 5-adamantylcyclopentadienyl)-3-phenyl-2-trimethylsilyl-2,3-dihydroisotitanazole, C42H55NSiTi
• Authors of publication: Manßen, Manfred; Schmidtmann, Marc; Beckhaus, Rüdiger
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 4
• Pages of publication: 671 - 673
• a: 9.2556 ± 0.0004 Å
• b: 12.5048 ± 0.0005 Å
• c: 15.735 ± 0.0007 Å
• α: 69.6151 ± 0.0013°
• β: 85.3502 ± 0.0014°
• γ: 83.8861 ± 0.0014°
• Cell volume: 1695.51 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No