Information card for entry 7217442

Structure parameters

• Formula: C100 H156 Mn N2 O32 S10
• Calculated formula: C100 H156 Mn N2 O32 S10
• SMILES: c1c2c(cc(c1C(c1cc(c(cc1O)O)C(c1cc(c(O)cc1O)C(c1cc(c(O)cc1O)C2CCC)CCC)CCC)CCC)O)O.[O](=S(C)C)[Mn]([O]=S(C)C)([O]=S(C)C)([O]=S(C)C)([O]=S(C)C)[O]=S(C)C.S(C)(=O)C.S(C)(=O)C.N(=O)(=O)[O-].c1c2c(cc(c1C(c1cc(c(O)cc1O)C(c1cc(c(O)cc1O)C(c1cc(c(O)cc1O)C2CCC)CCC)CCC)CCC)O)O.S(C)(C)=O.S(C)(C)=O.N(=O)(=O)[O-]
• Title of publication: Encapsulation of manganese and cobalt complexes within resorcin[4]arene dimers
• Authors of publication: Drachnik, Amanda M.; Kumari, Harshita; Barnes, Charles L.; Deakyne, Carol A.; Atwood, Jerry L.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 31
• Pages of publication: 7172
• a: 12.3466 ± 0.0017 Å
• b: 12.604 ± 0.0017 Å
• c: 18.908 ± 0.003 Å
• α: 89.008 ± 0.002°
• β: 81.577 ± 0.002°
• γ: 78.725 ± 0.002°
• Cell volume: 2854.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1416
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1544
• Weighted residual factors for all reflections included in the refinement: 0.1929
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7215972
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No