Information card for entry 7214608

Structure parameters

• Formula: C42 H34 Mn O20
• Calculated formula: C42 H34 Mn O20
• SMILES: C(=O)(c1cc(cc(c1)Oc1ccc(cc1)C(=O)O)Oc1ccc(cc1)C(=O)O)O[Mn](OC(=O)c1cc(cc(c1)Oc1ccc(cc1)C(=O)O)Oc1ccc(cc1)C(=O)O)([OH2])([OH2])([OH2])[OH2]
• Title of publication: The influence of ligand configuration, solvent size and solvent polarity on the porous shape and void volume in a series of isomeric or isomorphic porous MOFs
• Authors of publication: Huang, Wen-Huan; Luan, Xin-Jun; Zhou, Xiang; Chen, Jun; Wang, Yao-Yu; Shi, Qi-Zhen
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 47
• Pages of publication: 10389
• a: 5.8403 ± 0.0007 Å
• b: 13.6345 ± 0.0015 Å
• c: 13.9084 ± 0.0016 Å
• α: 109.15 ± 0.002°
• β: 98.89 ± 0.002°
• γ: 99.218 ± 0.002°
• Cell volume: 1006.9 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0899
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No