Information card for entry 4069963

Structure parameters

• Formula: C29 H31 Cl2 N0 O0 P Ti
• Calculated formula: C29 H31 Cl2 P Ti
• SMILES: [Ti]1234(Cl)(Cl)([c]5([c]2([c]3([c]4([c]15C)C)C)C)C)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Simple Synthesis of (Triphenylphosphoniomethylidene)(pentamethylcyclopentadienyl)titanium(II) Dichloride and Its Unexpected Reduction To Form a Trinuclear Titanium Cluster
• Authors of publication: Wang, Aichen; Sun, Hongjian; Li, Xiaoyan
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 17
• Pages of publication: 5285
• a: 10.493 ± 0.002 Å
• b: 16.578 ± 0.003 Å
• c: 15.602 ± 0.003 Å
• α: 90°
• β: 102.434 ± 0.016°
• γ: 90°
• Cell volume: 2650.4 ± 0.9 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1667
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No