Information card for entry 2016739

Structure parameters

• Chemical name: catena-Poly[[tris(μ-4-methylbenzoato)-κ^2^O:O;κ^4^O:O'-(4-methylbenzoato- κ^2^O,<i>O</i>')dizinc(II)]-μ-4,4'-bipyridine-κ-N:N']
• Formula: C42 H36 N2 O8 Zn2
• Calculated formula: C42 H36 N2 O8 Zn2
• SMILES: [Zn]12([n]3ccc(cc3)c3ccncc3)[O](C(=O)c3ccc(cc3)C)[Zn]3([O]=C(c4ccc(cc4)C)O2)(OC(c2ccc(cc2)C)=[O]1)([O]=C(c1ccc(cc1)C)O3)[n]1ccc(cc1)c1cc[n](cc1)[Zn]12[O](C(=O)c3ccc(cc3)C)[Zn]3([O]=C(c4ccc(cc4)C)O1)(OC(c1ccc(cc1)C)=[O]2)[O]=C(c1ccc(cc1)C)O3
• Title of publication: A novel one-dimensional zinc coordination polymer containing 4-methylbenzoate and 4,4-bipyridine
• Authors of publication: Ma, De-Yun; Deng, Guo-Hua
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: m271 - m273
• a: 12.3661 ± 0.0003 Å
• b: 22.0755 ± 0.0006 Å
• c: 14.2238 ± 0.0004 Å
• α: 90°
• β: 95.997 ± 0.002°
• γ: 90°
• Cell volume: 3861.67 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0902
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes