Information card for entry 7112063

Structure parameters

• Common name: alw072
• Formula: C48 H48 N4 O Si Ti Zr0
• Calculated formula: C48 H48 N4 O Si Ti
• SMILES: c12=C(c3c(cc(C)cc3C)C)c3ccc4c5ccc6C(c7c(cc(cc7C)C)C)=c7ccc8=C(c9ccc(cc9)OC)c(cc1)[n]2[Ti](C[Si](C)(C)C)(n34)(n78)n56
• Title of publication: Synthesis, structure and reactivity of group 4 corrole complexes
• Authors of publication: Rosa Padilla; Heather L. Buckley; Ashleigh L. Ward; John Arnold
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 2922
• a: 25.746 ± 0.0012 Å
• b: 14.2366 ± 0.0007 Å
• c: 26.5033 ± 0.0013 Å
• α: 90°
• β: 106.672 ± 0.003°
• γ: 90°
• Cell volume: 9306 ± 0.8 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 7
• 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: 0.0679
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No