Information card for entry 8106962

Structure parameters

• Formula: C14 H23 Cl2 O Ti
• Calculated formula: C14 H23 Cl2 O Ti
• SMILES: [Ti]1234(Cl)(Cl)([O]5CCCC5)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
• Title of publication: Crystal structure of (η 5-pentamethylcyclopentadienyl)titanium(III)dichloride (THF), C14H23Cl2OTi
• Authors of publication: Oswald, Tim; Schmidtmann, Marc; Beckhaus, Ruediger
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 2
• Pages of publication: 637 - 639
• a: 12.3163 ± 0.0007 Å
• b: 9.0436 ± 0.0005 Å
• c: 15.0774 ± 0.0008 Å
• α: 90°
• β: 103.245 ± 0.0018°
• γ: 90°
• Cell volume: 1634.7 ± 0.16 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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 all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No