Information card for entry 7229958

Structure parameters

• Formula: C90 H100 Mn2 N8 O11 S8
• Calculated formula: C90 H100 Mn2 N8 O11 S8
• Title of publication: Molecular tectonics: high dimensional coordination networks based on methylenecarboxylate-appended tetramercaptothiacalix[4]arene in the 1,3-alternate conformation
• Authors of publication: Ovsyannikov, A. S.; Ferlay, S.; Solovieva, S. E.; Antipin, I. S.; Konovalov, A. I.; Kyritsakas, N.; Hosseini, M. W.
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 8
• Pages of publication: 1130
• a: 23.1233 ± 0.0011 Å
• b: 19.3037 ± 0.001 Å
• c: 21.8209 ± 0.0012 Å
• α: 90°
• β: 106.95 ± 0.002°
• γ: 90°
• Cell volume: 9317 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0838
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1586
• Weighted residual factors for all reflections included in the refinement: 0.1735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No