Information card for entry 4300852

Structure parameters

• Formula: C46 H52 Cl12 O12 Ti8
• Calculated formula: C46 H52 Cl12 O12 Ti8
• SMILES: [Ti]123456(O[Ti]789%10%11(O[Ti]%12%13%14%15%16(O[Ti]%17%18%19%20(O1)(O[Ti]1%21%22%23%24(O[Ti]%25%26%27%28(O[Ti]%29%30%31%32(O[Ti]%33%34%35%36(O1)(O2)[cH]1[cH]%33[cH]%34[cH]%35[cH]%361)(O7)[cH]1[cH]%32[cH]%31[cH]%30[cH]%291)(O%12)[cH]1[cH]%28[cH]%27[cH]%26[cH]%251)[cH]1[cH]%21[cH]%22[cH]%23[cH]%241)[cH]1[cH]%17[cH]%18[cH]%19[cH]%201)[cH]1[cH]%13[cH]%14[cH]%15[cH]%161)[cH]1[cH]8[cH]9[cH]%10[cH]%111)[cH]1[cH]3[cH]4[cH]5[cH]61.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• 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: 20.265 ± 0.004 Å
• b: 16.343 ± 0.003 Å
• c: 38.35 ± 0.008 Å
• α: 90°
• β: 103.036 ± 0.004°
• γ: 90°
• Cell volume: 12374 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1919
• Residual factor for significantly intense reflections: 0.111
• Weighted residual factors for significantly intense reflections: 0.1702
• Weighted residual factors for all reflections included in the refinement: 0.21
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No