Information card for entry 4334691

Structure parameters

• Formula: C87 H134 Cl13 N7 Si2 Ti6
• Calculated formula: C87 H134 Cl13 N7 Si2 Ti6
• SMILES: c1(c(c(ccc1)C(C)C)N=[Ti]1234[Cl][Ti]567(=Nc8c(cccc8C(C)C)C(C)C)[Cl][Ti]89(=Nc%10c(C(C)C)cccc%10C(C)C)([Cl][Ti]%10%11(=Nc%12c(cccc%12C(C)C)C(C)C)([Cl][Ti]%12(=Nc%13c(cccc%13C(C)C)C(C)C)([Cl]5)([Cl][Ti](=Nc5c(cccc5C(C)C)C(C)C)([Cl]6)([Cl]%10)([Cl]8)[Cl]479%11%12)[Cl]1)[Cl]2)[Cl]3)C(C)C.c1ccccc1C.C[N+](C)([Si](C)(C)C)[Si](C)(C)C
• Title of publication: Tight Encapsulation of a "Naked" Chloride in an Imidotitanium Hexanuclear Host
• Authors of publication: Christian Lorber; Laure Vendier
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 4756 - 4758
• a: 27.196 ± 0.0011 Å
• b: 17.12 ± 0.0004 Å
• c: 26.629 ± 0.0009 Å
• α: 90°
• β: 120.892 ± 0.005°
• γ: 90°
• Cell volume: 10639.5 ± 0.8 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No