Information card for entry 7203108

Structure parameters

• Common name: Tetrakis(?2-2-nitrobenzoato-O,O?)-diaqua-di-copper(ii)
• Chemical name: Tetrakis(?2-2-nitrobenzoato-O,O?)-diaqua-di-copper(ii)
• Formula: C28 H20 Cu2 N4 O18
• Calculated formula: C28 H20 Cu2 N4 O18
• SMILES: C1(c2ccccc2N(=O)=O)=[O][Cu]234([O]=C(c5ccccc5N(=O)=O)O[Cu]3([O]=C(c3ccccc3N(=O)=O)O2)(O1)([OH2])[O]=C(c1ccccc1N(=O)=O)O4)[OH2]
• Title of publication: Three crystal forms of tetrakis(μ<small>₂</small>-2-nitrobenzoato-<i>O</i>,<i>O</i>′)-diaqua-di-copper(<small>II</small>)
• Authors of publication: Zvicka Deutsch; Janice M. Rubin-Preminger; Joel Bernstein; James Y. Becker
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Pages of publication: 41 - 50
• a: 7.534 ± 0.002 Å
• b: 13.411 ± 0.004 Å
• c: 15.404 ± 0.004 Å
• α: 90°
• β: 97.101 ± 0.005°
• γ: 90°
• Cell volume: 1544.5 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoK\α
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No