Information card for entry 2237025

Structure parameters

• Chemical name: Bis(μ-2-carboxymethyl-2-hydroxybutanedioato)bis[diaquamanganese(II)]‒ 1,2-bis(pyridin-4-yl)ethene‒water (1/1/2)
• Formula: C24 H34 Mn2 N2 O20
• Calculated formula: C24 H34 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].c1(ccncc1)/C=C/c1ccncc1.O.O
• Title of publication: Bis(μ-2-carboxymethyl-2-hydroxybutanedioato)bis[diaquamanganese(II)]‒1,2-bis(pyridin-4-yl)ethene‒water (1/1/2)
• Authors of publication: Hwang, In Hong; Kim, Pan-Gi; Lee, Jae-Cheon; Kim, Cheal; Kim, Youngmee
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: m1516 - m1517
• a: 9.397 ± 0.0019 Å
• b: 9.458 ± 0.0019 Å
• c: 10.131 ± 0.002 Å
• α: 70.24 ± 0.03°
• β: 67.11 ± 0.03°
• γ: 75.52 ± 0.03°
• Cell volume: 773.3 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0482
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes