Information card for entry 7111986

Structure parameters

• Common name: CrOTi Falzone
• Formula: C115 H77 B2 Cl4 Cr F48 N6 O4 Ti
• Calculated formula: C49 H49 Cr N6 O4 Ti
• SMILES: [Cr]1234(O[Ti]567Oc8c(cc(cc8C)C)C[N]7(Cc7c(O5)c(cc(c7)C)C)CCO6)[n]5c(cccc5C(C)(c5[n]3cccc5)c3[n]4cccc3)C(C)(c3[n]1cccc3)c1[n]2cccc1
• Title of publication: An unsupported metal hydroxide for the design of molecular mu-oxo bridged heterobimetallic complexes
• Authors of publication: A. J. Falzone; J. Nguyen; W. W. Weare; R. D. Sommer; P. D. Boyleb
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 2139
• a: 13.4112 ± 0.0003 Å
• b: 18.3529 ± 0.0005 Å
• c: 46.9774 ± 0.0011 Å
• α: 90°
• β: 90.43 ± 0.001°
• γ: 90°
• Cell volume: 11562.4 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0858
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.18
• Weighted residual factors for all reflections included in the refinement: 0.192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No