Information card for entry 7204510

Structure parameters

• Formula: C10 H18 N6 O8 S
• Calculated formula: C10 H18 N6 O8 S
• SMILES: c1cc(cc(c1)C(=O)NC(=[NH2+])N)C(=O)NC(=[NH2+])N.O=S(=O)([O-])[O-].O.O
• Title of publication: The effect of preorganisation on the solid state behaviour of simple 'aromatic-cored' bis(guanidinium) sulfatesElectronic supplementary information (ESI) available: full details of crystallographic data collection for compounds 2·H2SO4 and 3·H2SO4·2H2O. See http://www.rsc.org/suppdata/ce/b2/b207803a/
• Authors of publication: Grossel, Martin C.; Merckel, Daniel A. S.; Hutchings, Michael G.
• Journal of publication: CrystEngComm
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 16
• Pages of publication: 77
• a: 9.4365 ± 0.0005 Å
• b: 23.7247 ± 0.0019 Å
• c: 7.0598 ± 0.0004 Å
• α: 90°
• β: 93.656 ± 0.004°
• γ: 90°
• Cell volume: 1577.32 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.1175
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1445
• 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: No
• Has Fobs: No