Information card for entry 2016814

Structure parameters

• Chemical name: Poly[(carbonato-κ^2^O,O')bis[μ~2~-1,4-bis(imidazol-1-ylmethyl)benzene-κ^2^N:N']copper(II) 1,4-bis(imidazol-1-ylmethyl)benzene hemisolvate pentahydrate]
• Formula: C29 H38 Cu N8 O8
• Calculated formula: C29 H38 Cu N8 O8
• SMILES: [Cu]12(OC(=O)O1)([n]1cn(cc1)Cc1ccc(cc1)Cn1cncc1)[n]1cn(cc1)Cc1ccc(cc1)Cn1c[n](cc1)[Cu]1(OC(=O)O1)([n]1cn(cc1)Cc1ccc(cc1)Cn1cncc1)[n]1cn(cc1)Cc1ccc(cc1)Cn1c[n](cc1)[Cu]1(OC(=O)O1)[n]1cn(cc1)Cc1ccc(cc1)Cn1c[n](cc1)[Cu]1(OC(=O)O1)[n]1cn(cc1)Cc1ccc(cc1)Cn1c[n]2cc1.n1cn(cc1)Cc1ccc(Cn2cncc2)cc1.n1cn(cc1)Cc1ccc(Cn2cncc2)cc1.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Poly[[sesqui[μ~2~-1,4-bis(imidazol-1-ylmethyl)benzene-κ^2^<i>N</i>:<i>N</i>'](carbonato-κ^2^<i>O</i>,<i>O</i>')copper(II)] 1,4-bis(imidazol-1-ylmethyl)benzene hemisolvate pentahydrate]
• Authors of publication: Dai, Yu-Mei; Tang, En; Huang, Jin-Feng; Yang, Qiu-Yan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: m349 - m352
• a: 12.2286 ± 0.0002 Å
• b: 12.4976 ± 0.0007 Å
• c: 12.951 Å
• α: 103.759 ± 0.015°
• β: 98.726 ± 0.012°
• γ: 118.767 ± 0.009°
• Cell volume: 1600.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes