Information card for entry 7006683

Structure parameters

• Formula: C40 H40 Mn2 N4 O10
• Calculated formula: C40 H40 Mn2 N4 O10
• SMILES: c1ccc2ccc3ccc[n]4[Mn]56([n]1c2c34)([OH2])[O]=C(O5)[C@@H]1CCC[C@@H](C1)C(=O)O[Mn]12([n]3cccc4ccc5ccc[n]1c5c34)([O]=C(O2)[C@H]1CCC[C@H](C1)C(=O)O6)[OH2]
• Title of publication: 1, 2-, 1, 3- and 1, 4-Cyclohexanedicarboxylates of Cd and Mn with chain and layered structures.
• Authors of publication: Thirumurugan, A.; Avinash, M. B.; Rao, C. N. R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 1
• Pages of publication: 221 - 228
• a: 9.8431 ± 0.0005 Å
• b: 17.6527 ± 0.0009 Å
• c: 11.6066 ± 0.0005 Å
• α: 90°
• β: 104.09 ± 0.001°
• γ: 90°
• Cell volume: 1956.06 ± 0.16 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0889
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No