Information card for entry 2019322

Structure parameters

• Chemical name: 2,2'-Disulfanylidene-5,5'-biimidazolidinylidene-4,4'-dione–dimethylformamide–water (3/2/4)
• Formula: C24 H34 N14 O12 S6
• Calculated formula: C24 H34 N14 O12 S6
• SMILES: O=C1NC(=S)N/C1=C1/NC(=S)NC1=O.O=C1NC(=S)N/C1=C1/NC(=S)NC1=O.O=C1NC(=S)N/C1=C1/NC(=S)NC1=O.O=CN(C)C.O=CN(C)C.O.O.O.O
• Title of publication: Three-dimensional hydrogen-bonded assembly in 2,2'-disulfanylidene-5,5'-biimidazolidinylidene-4,4'-dione–dimethylformamide–water (3/2/4)
• Authors of publication: Wu, De-Hong
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: 1545 - 1548
• a: 8.0655 ± 0.0016 Å
• b: 10.391 ± 0.002 Å
• c: 12.735 ± 0.003 Å
• α: 105.6 ± 0.01°
• β: 103.47 ± 0.01°
• γ: 102.81 ± 0.02°
• Cell volume: 952.5 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No