Information card for entry 7003020

Structure parameters

• Formula: C50 H100 Cl8 Mn4 O24 Ti4
• Calculated formula: C50 H100 Cl8 Mn4 O24 Ti4
• SMILES: C1C[O](C)[Mn]234([O](CC[O]2[Ti]256(Cl)[O]1[Ti]17(Cl)([O]3CC[O]7C)[O]3CC[O](C)[Mn]73([O]2CC[O]7C)(Cl)[O]51CC[O]6C)C)[Cl][Mn]123([Cl]4)[O](CC[O]4[Ti]56(Cl)([O](CC[O]75[Mn]58(Cl)([O](CC[O]65)C)[O](CC[O]8[Ti]547(Cl)[O](CC[O]35)C)C)C)[O]2CC[O]1C)C.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Titanocene as a precursor for a cyclopentadienyl-free titanium(iii)‒manganese(ii) cluster: a new approach for nano-size materials
• Authors of publication: Jerzykiewicz, Lucjan B.; Utko, Józef; Duczmal, Marek; Sobota, Piotr
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 28
• Pages of publication: 5450 - 5452
• a: 10.7 ± 0.005 Å
• b: 10.787 ± 0.006 Å
• c: 18.96 ± 0.006 Å
• α: 85.12 ± 0.03°
• β: 74.68 ± 0.03°
• γ: 77.63 ± 0.03°
• Cell volume: 2060.7 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 0.86
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No