Information card for entry 8102727

Structure parameters

• Chemical name: aqua-bis(2,2'-bipyridyl-N,N')- (9,10-dioxoanthracene-2,6,-disulfonato-) cadmium(ii) monohydrate
• Formula: C34 H26 Cd N4 O10 S2
• Calculated formula: C34 H26 Cd N4 O10 S2
• SMILES: [Cd]12(OS(=O)(=O)c3cc4C(=O)c5ccc(S(=O)(=O)[O-])cc5C(=O)c4cc3)([OH2])([n]3ccccc3c3[n]1cccc3)[n]1ccccc1c1[n]2cccc1.O
• Title of publication: Crystal structure of aquabis(2,2'-bipyridyl-N,N')-(9,10-dioxoanthracene-2,6-disulfonato)cadmium(II) monohydrate, Cd(H2O)(C10H8N2)2(C14H6S2O8) · H2O
• Authors of publication: Zhao, Ning; Lian, Zhaoxun; Liu, Ping
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 3
• Pages of publication: 454 - 456
• a: 9.897 ± 0.003 Å
• b: 12.856 ± 0.006 Å
• c: 14.076 ± 0.004 Å
• α: 88.31 ± 0.03°
• β: 80.54 ± 0.02°
• γ: 69.54 ± 0.04°
• Cell volume: 1654.4 ± 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: 0.0505
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No