Information card for entry 7205807

Structure parameters

• Formula: C120 H114 N16 O27 S6
• Calculated formula: C120 H114 N16 O27 S6
• SMILES: S(=O)(=O)([O-])[O-].S(=O)(=O)(O)[O-].S(=O)(=O)(O)[O-].O.O.[nH]1[nH+]c(cc1c1ccccc1)c1ccccc1.[nH]1[nH+]c(cc1c1ccccc1)c1ccccc1.[nH]1[nH+]c(cc1c1ccccc1)c1ccccc1.[nH]1[nH+]c(cc1c1ccccc1)c1ccccc1
• Title of publication: Anion directed supramolecular architecture of pyrazole based ionic salts
• Authors of publication: Singh, Udai P.; Kashyap, Sujata; Singh, Hari Ji; Butcher, Ray J.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 12
• Pages of publication: 4110
• a: 14.7258 ± 0.0007 Å
• b: 20.1708 ± 0.0008 Å
• c: 20.1033 ± 0.0007 Å
• α: 90°
• β: 104.689 ± 0.001°
• γ: 90°
• Cell volume: 5776.1 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1144
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No