Information card for entry 2231720

Structure parameters

• Chemical name: <i>catena</i>-Poly[[aqua[1,4-bis(1<i>H</i>-imidazol-4-yl)benzene]cadmium]- μ~3~-5-methylisophthalato]
• Formula: C21 H18 Cd N4 O5
• Calculated formula: C21 H16 Cd N4 O5
• SMILES: [Cd]12([n]3cc(c4ccc(cc4)c4c[nH]cn4)[nH]c3)([OH2])OC(=O)c3cc(cc(c3)C)C3=[O][Cd]45(O3)([n]3cc(c6ccc(cc6)c6c[nH]cn6)[nH]c3)([OH2])[O](C(=[O]3)c6cc(cc(c6)C)C(=[O]1)O2)[Cd]123([n]3cc(c6ccc(cc6)c6c[nH]cn6)[nH]c3)([OH2])[O]4C(=[O]5)c3cc(cc(c3)C)C3=[O][Cd](O3)([n]3cc(c4ccc(cc4)c4c[nH]cn4)[nH]c3)([OH2])OC(=O)c3cc(cc(c3)C)C(=[O]1)O2
• Title of publication: <i>catena</i>-Poly[[aqua[1,4-bis(1<i>H</i>-imidazol-4-yl)benzene]cadmium]-μ~3~-5-methylisophthalato]
• Authors of publication: Yang, Sen-Lin; Wang, De-Hai; Chen, Shui-Sheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: m1174 - m1175
• a: 6.9407 ± 0.0009 Å
• b: 9.8231 ± 0.0013 Å
• c: 15.506 ± 0.002 Å
• α: 74.091 ± 0.002°
• β: 85.963 ± 0.002°
• γ: 70.707 ± 0.002°
• Cell volume: 959.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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 all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes