Information card for entry 4108136

Structure parameters

• Common name: [(C4H9)4N][C(NH2)3][C4O2S2]
• Formula: C21 H42 N4 O2 S2
• Calculated formula: C21 H42 N4 O2 S2
• SMILES: S=C1C(=S)C([O-])=C1[O-].C(=[NH2+])(N)N.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Designed Supramolecular Assembly of Hydrogen-Bonded Anionic Rosette Layers
• Authors of publication: Jie Han; Chung-Wah Yau; Chi-Keung Lam; Thomas C. W. Mak
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 10315 - 10326
• a: 16.057 ± 0.002 Å
• b: 16.991 ± 0.002 Å
• c: 19.045 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5195.9 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1273
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1513
• Weighted residual factors for all reflections included in the refinement: 0.2096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No