Information card for entry 8102711

Structure parameters

• Chemical name: Crystal structure of aqua-(2-(2-pyridyl)benzimidazole)copper(II)methanedisulfonate,Cu(H~2~O)\ (C~12~H~8~N~3~)[CH~2~(SO~3~)~2~]
• Formula: C13 H12 Cu N3 O7 S2
• Calculated formula: C13 H12 Cu N3 O7 S2
• SMILES: [Cu]12(OS(=O)(=O)CS(=O)(=O)O1)([OH2])[n]1c(c3[nH]c4ccccc4[n]23)cccc1
• Title of publication: Crystal structure of aqua(2-(2pyridyl)benzimidazole)-(methanedisulfonato)copper(II), Cu(H2O)(C12H8N3)[CH2(SO3)2]
• Authors of publication: Wei-Qiu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 2
• Pages of publication: 353
• a: 6.9522 ± 0.0004 Å
• b: 11.2534 ± 0.0006 Å
• c: 11.4833 ± 0.0007 Å
• α: 109.022 ± 0.005°
• β: 99.214 ± 0.005°
• γ: 101.017 ± 0.005°
• Cell volume: 809.4 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0433
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0675
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No