Information card for entry 2219896

Structure parameters

• Chemical name: (Benzene-1,3-dicarboxylato-κ^2^<i>O</i>^1^,<i>O</i>^1'^)(1,12,15,26-tetraaza- 5,8,19,22-tetraoxa-3,4:9,10:17,18:23,24-tetrabenzocyclooctacosane- κ^4^<i>N</i>^1^,<i>N</i>^12^,<i>N</i>^15^,<i>N</i>^26^)cadmium(II) benzene-1,3-dicarboxylic acid solvate
• Formula: C52 H54 Cd N4 O12
• Calculated formula: C52 H54 Cd N4 O12
• SMILES: [Cd]1234([O]=C(c5cc(C(=O)[O-])ccc5)O1)[NH]1Cc5c(cccc5)OCCOc5c(C[NH]3CC[NH]4Cc3c(cccc3)OCCOc3c(cccc3)C[NH]2CC1)cccc5.C(=O)(c1cccc(c1)C(=O)O)O
• Title of publication: (Benzene-1,3-dicarboxylato-κ^2^<i>O</i>^1^,<i>O</i>^1'^)(1,12,15,26-tetraaza-5,8,19,22-tetraoxa-3,4:9,10:17,18:23,24-tetrabenzocyclooctacosane-κ^4^<i>N</i>^1^,<i>N</i>^12^,<i>N</i>^15^,<i>N</i>^26^)cadmium(II) benzene-1,3-dicarboxylic acid solvate
• Authors of publication: Jia, Zhi-Fang; Ma, Jian-Fang; Zhang, Lai-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: m1427 - m1428
• a: 12.912 ± 0.003 Å
• b: 23.33 ± 0.005 Å
• c: 16.086 ± 0.003 Å
• α: 90°
• β: 103.37 ± 0.03°
• γ: 90°
• Cell volume: 4714.4 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1909
• Residual factor for significantly intense reflections: 0.0846
• Weighted residual factors for significantly intense reflections: 0.1485
• Weighted residual factors for all reflections included in the refinement: 0.1853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes