Information card for entry 4300849

Structure parameters

• Formula: C30 H22 S2 Ti
• Calculated formula: C30 H22 S2 Ti
• SMILES: [Ti]123456789(Sc%10c(ccc%11ccccc%10%11)c%10c(S1)c1ccccc1cc%10)([cH]1[cH]2[cH]3[cH]4[cH]51)[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: 10.892 ± 0.0013 Å
• b: 10.8871 ± 0.0012 Å
• c: 38.317 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4543.7 ± 0.9 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2397
• Residual factor for significantly intense reflections: 0.2185
• Weighted residual factors for significantly intense reflections: 0.4432
• Weighted residual factors for all reflections included in the refinement: 0.4558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No