Information card for entry 2220736

Structure parameters

• Chemical name: <i>catena</i>-Poly[[bis(5-chloro-2-nitrobenzoato)copper(II)]-bis(μ-5-chloro- 2-nitrobenzoato)]
• Formula: C28 H12 Cl4 Cu2 N4 O16
• Calculated formula: C28 H12 Cl4 Cu2 N4 O16
• SMILES: [Cu]12345[Cu]([O]=C(O1)c1c(N(=O)=O)ccc(Cl)c1)(OC(=[O]3)c1c(N(=O)=O)ccc(Cl)c1)(OC(=[O]5)c1c(N(=O)=O)ccc(Cl)c1)[O]=C(c1c(N(=O)=O)ccc(Cl)c1)[O]4[Cu]1345[Cu]([O]=C([O]23)c2c(N(=O)=O)ccc(Cl)c2)(OC(=[O]4)c2c(N(=O)=O)ccc(Cl)c2)([O]=C(O1)c1c(N(=O)=O)ccc(Cl)c1)OC(=[O]5)c1c(N(=O)=O)ccc(Cl)c1
• Title of publication: <i>catena</i>-Poly[[bis(5-chloro-2-nitrobenzoato)copper(II)]-bis(μ-5-chloro-2-nitrobenzoato)]
• Authors of publication: Lim, Eng Khoon; Teoh, Siang Guan; Razak, Ibrahim Abdul; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: m211 - m212
• a: 5.0353 ± 0.0001 Å
• b: 11.8001 ± 0.0003 Å
• c: 13.8595 ± 0.0003 Å
• α: 84.539 ± 0.002°
• β: 85.553 ± 0.001°
• γ: 85.61 ± 0.002°
• Cell volume: 815.3 ± 0.03 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.044
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes