Information card for entry 2010629

Structure parameters

• Formula: C14 H16 N4 O8 S4
• Calculated formula: C14 H16 N4 O8 S4
• SMILES: O=C1OCCOCCOCCOC(=O)N2N=C(SCCSC3=NN1C(=O)S3)SC2=O
• Title of publication: 4,17,25,26-Tetraaza-6,9,12,15-tetraoxa-2,19,21,24-tetrathiatricyclo[18.4.1^1,4^.1^17,20^]hexacosa-1(25),20(26)-diene-3,5,16,18-tetraone
• Authors of publication: Cho, Nam Sook; Hong, Soon Il; Kim, Jin-Gyu; Suh, Il-Hwan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 2
• Pages of publication: 229 - 230
• a: 15.151 ± 0.003 Å
• b: 12.739 ± 0.003 Å
• c: 10.5509 ± 0.0013 Å
• α: 90°
• β: 97.888 ± 0.013°
• γ: 90°
• Cell volume: 2017.1 ± 0.7 ų
• Cell temperature: 291 K
• Ambient diffraction temperature: 291 K
• Number of distinct elements: 5
• 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: 0.0984
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No