Information card for entry 7013606

Structure parameters

• Formula: C30 H36 Cl2 O Ti
• Calculated formula: C30 H36 Cl2 O Ti
• SMILES: [Ti]1234(Cl)(Cl)(Oc5c(cc(cc5C(C)(C)C)C(C)(C)C)C5=C(C(c6ccccc56)C)C)[cH]5[cH]1[cH]2[cH]3[cH]45
• Title of publication: Synthesis, stereochemistry, bonding and fluxionality of 2-(inden-3-yl)phenols and their cyclopentadienyl titanium derivatives
• Authors of publication: Luke E. Turner; Matthew G. Thorn; R. D. Swartz II; Robert W. Chesnut; Phillip E. Fanwick; Ian P. Rothwell
• Journal of publication: Dalton Trans.
• Year of publication: 2003
• Journal issue: 24
• Pages of publication: 4580 - 4589
• a: 13.2652 ± 0.0002 Å
• b: 11.7696 ± 0.0003 Å
• c: 18.5253 ± 0.0005 Å
• α: 90°
• β: 104.946 ± 0.0008°
• γ: 90°
• Cell volume: 2794.43 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MO-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No