Information card for entry 2231055

Structure parameters

• Chemical name: Bis(μ~2~-2-chlorobenzoato-κ^2^<i>O</i>:<i>O</i>')bis[(2-chlorobenzoato- κ<i>O</i>)(1,10-phenanthroline-κ^2^<i>N</i>:<i>N</i>')copper(II)] dihydrate
• Formula: C52 H36 Cl4 Cu2 N4 O10
• Calculated formula: C52 H36 Cl4 Cu2 N4 O10
• SMILES: [O]1(C(=O)c2ccccc2Cl)[Cu]2([n]3cccc4ccc5ccc[n]2c5c34)(OC(=O)c2c(cccc2)Cl)[O](C(=O)c2ccccc2Cl)[Cu]21([n]1cccc3ccc4ccc[n]2c4c13)OC(=O)c1c(cccc1)Cl.O.O
• Title of publication: Bis(μ~2~-2-chlorobenzoato-κ^2^<i>O</i>:<i>O</i>')bis[(2-chlorobenzoato-κ<i>O</i>)(1,10-phenanthroline-κ^2^<i>N</i>:<i>N</i>')copper(II)] dihydrate
• Authors of publication: Zhang, Zhi-Fang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: m1158 - m1159
• a: 10.434 ± 0.002 Å
• b: 11.726 ± 0.002 Å
• c: 22.2 ± 0.004 Å
• α: 100.9 ± 0.03°
• β: 93.92 ± 0.02°
• γ: 111.62 ± 0.03°
• Cell volume: 2451 ± 1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0609
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes