Information card for entry 2108538

Structure parameters

• Formula: C33 H54 O Ti Zr
• Calculated formula: C33 H54 O Ti Zr
• SMILES: [Zr]12345678(O[Ti]9%10%11%12([c]%13([c]%12([c]%11([c]%10([c]9%13C)C)C)C)C)(C)C)([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)([c]1([c]5([c]6([c]7([c]81C)C)C)C)C)C
• Title of publication: Non-merohedral twinning: from minerals to proteins
• Authors of publication: Sevvana, Madhumati; Ruf, Michael; Usón, Isabel; Sheldrick, George M.; Herbst-Irmer, Regine
• Journal of publication: Acta Crystallographica Section D Structural Biology
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 12
• a: 8.627 ± 0.002 Å
• b: 15.358 ± 0.002 Å
• c: 23.033 ± 0.003 Å
• α: 90°
• β: 94.45 ± 0.02°
• γ: 90°
• Cell volume: 3042.5 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes