Information card for entry 2014583

Structure parameters

• Chemical name: Di-μ-hydroxo-bis[aqua(1,10-phenanthroline-κ^2^N,N')copper(II)] trans-bis(2-{[(E)-(5-formyl-2- oxido-κO-phenyl)methylidene]amino-κN}ethanesulfonato(2-))copper(II) hexahydrate
• Formula: C44 H52 Cu3 N6 O20 S2
• Calculated formula: C44 H46 Cu3 N6 O20 S2
• SMILES: c12ccc(cc1C=[N]([Cu]1(O2)[N](=Cc2c(ccc(c2)C=O)O1)CCS(=O)(=O)[O-])CCS(=O)(=O)[O-])C=O.[n]12cccc3ccc4ccc[n]([Cu]52([OH][Cu]2([n]6cccc7ccc8ccc[n]2c8c67)([OH]5)[OH2])[OH2])c4c13.O.O.O.O.O.O
• Title of publication: Di-μ-hydroxo-bis[aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II)] <i>trans</i>-bis(2-{[(<i>E</i>)-5-formyl-2-oxido-κ<i>O</i>-benzylidene]amino-κ<i>N</i>}ethanesulfonato(2‒))copper(II) hexahydrate
• Authors of publication: Jiang, Yi-Min; Zeng, Ju-Lan; Yu, Kai-Bei
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: m543 - m545
• a: 9.37 ± 0.002 Å
• b: 9.793 ± 0.002 Å
• c: 13.86 ± 0.004 Å
• α: 98.02 ± 0.02°
• β: 93.61 ± 0.03°
• γ: 99.63 ± 0.02°
• Cell volume: 1236.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0467
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes