Information card for entry 7208540

Structure parameters

• Formula: C92 H70 Mn N6 O8
• Calculated formula: C92 H70 Mn N6 O8
• SMILES: [Mn]123([n]4c5c6c(ccc[n]16)ccc5ccc4)([n]1c4c5c(ccc[n]25)ccc4ccc1)[n]1c2c4c(ccc[n]34)ccc2ccc1.C1c2c(c(ccc2)Cc2cccc(c2[O-])Cc2cccc(c2O)Cc2cccc1c2O)O.C1c2cccc(c2O)Cc2cccc(c2O)Cc2cccc(c2O)Cc2cccc1c2[O-]
• Title of publication: A series of complexes constructed by different calix[4]arene derivatives
• Authors of publication: Liu, Ying-Ying; Chen, Chun; Ma, Jian-Fang; Yang, Jin
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 19
• Pages of publication: 6201
• a: 23.2241 ± 0.0018 Å
• b: 15.7921 ± 0.0007 Å
• c: 20.0361 ± 0.0011 Å
• α: 90°
• β: 102.581 ± 0.006°
• γ: 90°
• Cell volume: 7171.9 ± 0.8 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: 0.1332
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1738
• Weighted residual factors for all reflections included in the refinement: 0.1923
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No