Information card for entry 7029167

Structure parameters

• Formula: C118 H102 N14 O28 Ti10
• Calculated formula: C118 H102 N14 O28 Ti10
• SMILES: [n]1(ccccc1)[Ti]1234[O]5[Ti]678([n]9ccccc9)[O]9c%10c(cccc%10)O[Ti]9%10(O1)([n]1ccccc1)Oc1ccccc1O[Ti]19%11([O]8%10)Oc8c(cccc8)O[Ti]8%10%12([n]%13ccccc%13)[O](c%13c(cccc%13)O8)[Ti]8([n]%13ccccc%13)([O]1%10)([O]4%11)[O]1[Ti]4([n]%10ccccc%10)([O]79)(O%12)[O]7c9c(cccc9)O[Ti]79([n]7ccccc7)(O6)Oc6ccccc6O[Ti]561([O]49)Oc1c(cccc1)O[Ti]1([O]36)(O8)([n]3ccccc3)[O]2c2c(cccc2)O1.n1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1
• Title of publication: An unprecedented high nuclearity catecholato-based Ti(iv)-architecture bearing labile pyridine ligands.
• Authors of publication: Chaumont, Clément; Mobian, Pierre; Henry, Marc
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 9
• Pages of publication: 3416 - 3419
• a: 18.8962 ± 0.0003 Å
• b: 18.8962 ± 0.0003 Å
• c: 16.0089 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5716.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No