Information card for entry 4321045

Structure parameters

• Formula: C68 H75 S9 Ti2
• Calculated formula: C68 H75 S9 Ti2
• SMILES: [Ti]12([S](Cc3ccccc3)[Ti]([S]1Cc1ccccc1)([S]2Cc1ccccc1)(SCc1ccccc1)(SCc1ccccc1)SCc1ccccc1)(SCc1ccccc1)(SCc1ccccc1)SCc1ccccc1.C(CC)CC
• Title of publication: Synthesis and Characterization of a Homoleptic Thiolate Complex of Titanium(IV)
• Authors of publication: Claire J. Carmalt; Christopher W. Dinnage; Ivan P. Parkin; Jonathan W. Steed
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 2693 - 2695
• a: 21.573 ± 0.004 Å
• b: 17.224 ± 0.003 Å
• c: 17.577 ± 0.004 Å
• α: 90°
• β: 97.29 ± 0.03°
• γ: 90°
• Cell volume: 6478 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0834
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No