Information card for entry 4322979

Structure parameters

• Formula: C40 H50 O2 S3 Ti2
• Calculated formula: C40 H50 O2 S3 Ti2
• SMILES: [Ti]12345(SS[Ti]6789(S1)(Oc1c(cccc1C(C)C)C(C)C)[cH]1[cH]7[cH]8[cH]9[cH]61)(Oc1c(cccc1C(C)C)C(C)C)[cH]1[cH]2[cH]5[cH]4[cH]31.c1ccccc1
• Title of publication: Monocyclopentadienyl-Titanium Aryloxide Sulfide Complexes
• Authors of publication: Andrea V. Firth; Douglas W. Stephan
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 4726 - 4731
• a: 9.8558 ± 0.0003 Å
• b: 15.0095 ± 0.0004 Å
• c: 15.4839 ± 0.0004 Å
• α: 111.441 ± 0.001°
• β: 101.24 ± 0.001°
• γ: 94.595 ± 0.001°
• Cell volume: 2062.19 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2048
• Residual factor for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections: 0.328
• Weighted residual factors for significantly intense reflections: 0.1984
• Goodness-of-fit parameter for all reflections: 0.359
• Goodness-of-fit parameter for significantly intense reflections: 0.866
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No