Information card for entry 4338964

Structure parameters

• Formula: C21 H49 Cl3 Mn3 O12 Ti
• Calculated formula: C21 H49 Cl3 Mn3 O12 Ti
• SMILES: [Mn]123456[Cl][Mn]78(Cl)[O]6([Ti]6(OC(C)C)(OC(C)C)([O]2([Mn]2(Cl)([O]4CC[O]3C)[O](CC[O]62)C)CC[O]1C)[O]8CC[O]7C)CC[O]5C
• Title of publication: Titanium-manganese compound with a chiral Mn3Ti center.
• Authors of publication: Jerzykiewicz, Lucjan B.; Utko, Józef; John, Lukasz; Duczmal, Marek; Sobota, Piotr
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 22
• Pages of publication: 9024 - 9026
• a: 19.894 ± 0.003 Å
• b: 11.39 ± 0.003 Å
• c: 15.798 ± 0.004 Å
• α: 90°
• β: 101.91 ± 0.03°
• γ: 90°
• Cell volume: 3502.7 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No