Information card for entry 7003274

Structure parameters

• Formula: C80 H88 O16 Ti2
• Calculated formula: C80 H88 O16 Ti2
• SMILES: [Ti]1(Oc2cccc3c2OC(C3)(C)C)(Oc2cccc3c2OC(C3)(C)C)([O]([Ti]([O]1c1cccc2c1OC(C2)(C)C)(Oc1cccc2c1OC(C2)(C)C)(Oc1cccc2c1OC(C2)(C)C)Oc1cccc2c1OC(C2)(C)C)c1cccc2c1OC(C)(C2)C)Oc1cccc2c1OC(C)(C)C2
• Title of publication: Titanium and zirconium benzofuranoxides. Crystal structures and catalytic properties
• Authors of publication: Krauzy-Dziedzic, Katarzyna; Ejfler, Jolanta; Szafert, Sławomir; Sobota, Piotr
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 19
• Pages of publication: 2620 - 2626
• a: 12.1696 ± 0.0007 Å
• b: 12.8552 ± 0.0006 Å
• c: 13.004 ± 0.0007 Å
• α: 73.92 ± 0.004°
• β: 81.944 ± 0.004°
• γ: 64.201 ± 0.005°
• Cell volume: 1759.49 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0836
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No