Information card for entry 4300848

Structure parameters

• Formula: C22 H18 S2 Ti
• Calculated formula: C22 H18 S2 Ti
• SMILES: [Ti]123456789(Sc%10c(cccc%10)c%10c(S1)cccc%10)([cH]1[cH]5[cH]4[cH]3[cH]21)[cH]1[cH]9[cH]8[cH]7[cH]61
• Title of publication: Bis(Cyclopentadienyl)Titanium Complexes of Naphthalene‒1,8-Dithiolates, Biphenyl 2,2'-Dithiolates, and Related Ligands
• Authors of publication: Aucott, Stephen M.; Kilian, Petr; Milton, Heather L.; Robertson, Stuart D.; Slawin, Alexandra M. Z.; Woollins, J. Derek
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Journal issue: 8
• Pages of publication: 2710 - 2718
• a: 7.85 ± 0.007 Å
• b: 16.344 ± 0.014 Å
• c: 14.429 ± 0.013 Å
• α: 90°
• β: 92.167 ± 0.017°
• γ: 90°
• Cell volume: 1850 ± 3 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 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: 0.1077
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1551
• Weighted residual factors for all reflections included in the refinement: 0.1819
• Goodness-of-fit parameter for all reflections included in the refinement: 0.855
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No