Information card for entry 4074937

Structure parameters

• Formula: C32 H37 Cl N3 Ti
• Calculated formula: C32 H37 Cl N3 Ti
• SMILES: CN(C)[Ti]12345(=C6N(C=CN6CC[c]61[c]12[c]3([c]24cccc[c]562)cccc1)c1c(C(C)C)cccc1C(C)C)Cl
• Title of publication: Indenyl- and Fluorenyl-Functionalized N-Heterocyclic Carbene Complexes of Titanium and Vanadium
• Authors of publication: Downing, Stephen P.; Danopoulos, Andreas A.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 6
• Pages of publication: 1337 - 1340
• a: 8.3495 ± 0.0006 Å
• b: 10.7139 ± 0.0013 Å
• c: 16.8282 ± 0.0019 Å
• α: 73.535 ± 0.009°
• β: 86.508 ± 0.007°
• γ: 71.966 ± 0.007°
• Cell volume: 1372.1 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0629
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No