Information card for entry 2211307

Structure parameters

• Chemical name: Bis[tris(3-isopropylpyrazolyl)methanesulfonato]manganese(II) dichloromethane disolvate
• Formula: C40 H58 Cl4 Mn N12 O6 S2
• Calculated formula: C40 H58 Cl4 Mn N12 O6 S2
• SMILES: [Mn]1234([n]5c(ccn5C(n5[n]1c(cc5)C(C)C)(n1nc(cc1)C(C)C)S(=O)(=O)O3)C(C)C)[n]1c(ccn1C(n1[n]2c(cc1)C(C)C)(n1nc(cc1)C(C)C)S(=O)(=O)O4)C(C)C.C(Cl)Cl.C(Cl)Cl
• Title of publication: Bis[tris(3-isopropylpyrazolyl)methanesulfonato]manganese(II) dichloromethane disolvate
• Authors of publication: Jernigan, Finith E.; Jové, Fernando A.; Papish, Elizabeth T.; Yap, Glenn P. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: m3172 - m3173
• a: 10.437 ± 0.006 Å
• b: 21.86 ± 0.008 Å
• c: 11.341 ± 0.006 Å
• α: 90°
• β: 108.626 ± 0.007°
• γ: 90°
• Cell volume: 2452 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• 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: 0.094
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.1916
• Weighted residual factors for all reflections included in the refinement: 0.2092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes