Information card for entry 2235768

Structure parameters

• Chemical name: Bis(μ-2-carboxymethyl-2-hydroxybutanedioato)bis[diaquamanganese(II)]– 1,2-bis(pyridin-4-yl)ethane–water (1/1/2)
• Formula: C24 H36 Mn2 N2 O20
• Calculated formula: C24 H36 Mn2 N2 O20
• SMILES: C123C(=O)O[Mn]([OH]3)([O]=C(C1)O)([OH2])([OH2])OC(=O)CC13C(=O)O[Mn](OC(=O)C2)([OH]3)([O]=C(C1)O)([OH2])[OH2].c1cc(ccn1)CCc1ccncc1.O.O
• Title of publication: Bis(μ-2-carboxymethyl-2-hydroxybutanedioato)bis[diaquamanganese(II)]–1,2-bis(pyridin-4-yl)ethane–water (1/1/2)
• Authors of publication: Hwang, In Hong; Kim, Pan-Gi; Kim, Cheal; Kim, Youngmee
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: m1116 - m1117
• a: 9.395 ± 0.0019 Å
• b: 9.588 ± 0.0019 Å
• c: 10.252 ± 0.002 Å
• α: 68.9 ± 0.03°
• β: 67.74 ± 0.03°
• γ: 78.16 ± 0.03°
• Cell volume: 794.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes