Information card for entry 4334690

Structure parameters

• Formula: C128 H224 Cl25 N17 Ti8
• Calculated formula: C128 H224 Cl25 N17 Ti8
• SMILES: c1(c(cccc1C(C)C)C(C)C)N=[Ti]12([Cl][Ti](=Nc3c(cccc3C(C)C)C(C)C)([Cl]1)(Cl)Cl)([Cl][Ti]([Cl]2)(=Nc1c(cccc1C(C)C)C(C)C)(Cl)Cl)Cl.N(c1c(cccc1C(C)C)C(C)C)=[Ti]12(Cl)([Cl][Ti](=Nc3c(cccc3C(C)C)C(C)C)(Cl)(Cl)([Cl]1)[Cl]2)Cl.[NH2+](C)C.[NH2+](C)C.[NH2+](C)C.[NH2+](C)C.[NH2+](C)C.Cc1ccccc1.c1(c(cccc1C(C)C)C(C)C)N=[Ti]12([Cl][Ti](=Nc3c(cccc3C(C)C)C(C)C)([Cl]1)(Cl)Cl)([Cl][Ti](=Nc1c(cccc1C(C)C)C(C)C)([Cl]2)(Cl)Cl)Cl.[NH2+](C)C.[NH2+](C)C.[NH2+](C)C.[NH2+](C)C.Cc1ccccc1
• 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: 41.204 ± 0.008 Å
• b: 18.401 ± 0.004 Å
• c: 32.503 ± 0.007 Å
• α: 90°
• β: 126.87 ± 0.03°
• γ: 90°
• Cell volume: 19715 ± 11 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1287
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 0.749
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No