Information card for entry 2207064

Structure parameters

• Chemical name: di-m-4-aminobenzoato-bis[(4-aminobenzoato)(2,2'-diamino-4,4'- bithiazole)manganese(II)] dihydrate
• Formula: C40 H40 Mn2 N12 O10 S4
• Calculated formula: C40 H40 Mn2 N12 O10 S4
• SMILES: c1([n]2c(cs1)c1csc([n]1[Mn]132([O]=C(O1)c1ccc(N)cc1)[O]=C(O[Mn]12([n]4c(N)scc4c4csc([n]14)N)([O]=C(O2)c1ccc(N)cc1)[O]=C(O3)c1ccc(N)cc1)c1ccc(cc1)N)N)N.O.O
• Title of publication: A dimeric manganese(II) complex bridged by 4-aminobenzoate
• Authors of publication: Bing-Xin Liu; Duan-Jun Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: m2011 - m2013
• a: 9.1429 ± 0.0008 Å
• b: 10.6796 ± 0.0009 Å
• c: 12.0826 ± 0.0012 Å
• α: 89.916 ± 0.002°
• β: 74.203 ± 0.002°
• γ: 84.889 ± 0.002°
• Cell volume: 1130.38 ± 0.18 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.035
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes