Information card for entry 8103207

Structure parameters

• Chemical name: aqua-bis(2,2'-bipyridine) (9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonato)manganese(II) monohydrate
• Formula: C34 H26 Mn N4 O10 S2
• Calculated formula: C34 H26 Mn N4 O10 S2
• SMILES: [Mn]12([n]3ccccc3c3[n]1cccc3)([n]1ccccc1c1[n]2cccc1)(OS(=O)(=O)c1cc2C(=O)c3ccc(S(=O)(=O)[O-])cc3C(=O)c2cc1)[OH2].O
• Title of publication: Crystal structure of aquabis(2,2'-bipyridyl-N,N')(9,10-dioxoanthracene-2,6-disulfonato)manganese(II) — water (1:1), [Mn(H2O)(C10H8N2)2][C14H6S2O8] • H2O
• Authors of publication: Ning Zhao; Hong-Ling Li; Hui-Juan Han
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2011
• Journal volume: 226
• Journal issue: 4
• Pages of publication: 550
• a: 9.7883 ± 0.0012 Å
• b: 12.927 ± 0.008 Å
• c: 13.9108 ± 0.0015 Å
• α: 87.23 ± 0.02°
• β: 80.599 ± 0.01°
• γ: 70.19 ± 0.03°
• Cell volume: 1633.7 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0697
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1682
• Weighted residual factors for all reflections included in the refinement: 0.184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.384
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No