Information card for entry 7015210

Structure parameters

• Formula: C54 H90 Cl2 O8 S12 Sn6 Ti6
• Calculated formula: C54 H90 Cl2 O8 S12 Sn6 Ti6
• SMILES: C(CCC)[Sn@@]1(S)S[Sn](CCCC)(S)(S[Sn@](CCCC)(S)S1)Cl.[cH]12[cH]3[Ti]456782([cH]1[cH]5[cH]36)[O]1[Ti]23569%10([O]4[Ti]4%11%12%13%14%15([cH]%16[cH]4[cH]%12[cH]%13[cH]%14%16)[O]4[Ti]%12%13%14%16%17([cH]%18[cH]%16[cH]%12[cH]%13[cH]%14%18)([O]%10%15)[O]9[Ti]9%10%12%13%141([cH]1[cH]%14[cH]%13[cH]9[cH]%101)[O]7[Ti]179%104([cH]4[cH]9[cH]%10[cH]7[cH]14)([O]8%11)[O]%17%12)[cH]1[cH]6[cH]5[cH]3[cH]21.C(CCC)[Sn@]1(S)S[Sn](CCCC)(S)(S[Sn@@](CCCC)(S)S1)Cl
• Title of publication: Synthesis and structural studies of an electron deficient hexatitanium cluster dication stabilized by novel tritin anions.
• Authors of publication: Singh, Neetu; Bhattacharya, Subrato
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 12
• Pages of publication: 2707 - 2710
• a: 19.115 ± 0.003 Å
• b: 19.488 ± 0.003 Å
• c: 21.356 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7955.4 ± 1.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• 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: 0.1387
• Residual factor for significantly intense reflections: 0.0836
• Weighted residual factors for significantly intense reflections: 0.1605
• Weighted residual factors for all reflections included in the refinement: 0.194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No