Information card for entry 4509233

Structure parameters

• Formula: C18 H26 Cl2 Ti
• Calculated formula: C18 H26 Cl2 Ti
• SMILES: [Ti]12345678(Cl)(Cl)([c]9([cH]1[cH]2[cH]3[cH]49)C(C)(C)C)[c]1([cH]5[cH]6[cH]7[cH]81)C(C)(C)C
• Title of publication: Concomitant Twinning and Polymorphism of Ti(C5H4tBu)2Cl2
• Authors of publication: Guzei, Ilia A.; Mitra, Amitabha; Spencer, Lara C.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 5
• Pages of publication: 2287
• a: 10.5539 ± 0.001 Å
• b: 12.8757 ± 0.0012 Å
• c: 13.0817 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1777.7 ± 0.3 ų
• Cell temperature: 175 ± 2 K
• Ambient diffraction temperature: 175 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No