Information card for entry 1563579

Structure parameters

• Formula: C72 H48 Mn2 N8 O16
• Calculated formula: C72 H48 Mn2 N8 O16
• SMILES: c1[n]2c(c3cccc[n]3[Mn]342([n]2ccccc2c2[n]3cccc2)OC(=O)c2c(C(=O)O)ccc(c3ccc(C(=O)O)c(C(=O)O[Mn]56([n]7ccccc7c7cccc[n]57)([n]5ccccc5c5[n]6cccc5)OC(=O)c5c(C(=O)O)ccc(c6ccc(C(=O)O)c(C(=O)O4)c6)c5)c3)c2)ccc1
• Title of publication: Diversity of coordination modes in the polymers based on 3,3′,4,4′-biphenylcarboxylate ligand
• Authors of publication: Du, Xiao-Di; Xiao, Hong-Ping; Zhou, Xin-Hui; Wu, Tao; You, Xiao-Zeng
• Journal of publication: Journal of Solid State Chemistry
• Year of publication: 2010
• Journal volume: 183
• Journal issue: 6
• Pages of publication: 1464 - 1472
• a: 15.019 ± 0.004 Å
• b: 10.491 ± 0.003 Å
• c: 19.638 ± 0.005 Å
• α: 90°
• β: 102.341 ± 0.005°
• γ: 90°
• Cell volume: 3022.7 ± 1.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0874
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No