Information card for entry 7204509

Structure parameters

• Formula: C9 H17 N7 O4 S
• Calculated formula: C9 H17 N7 O4 S
• SMILES: S(=O)(=O)([O-])[O-].n1c(CNC(=[NH2+])N)cccc1CNC(=[NH2+])N
• 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: 7.202 ± 0.001 Å
• b: 11.18 ± 0.002 Å
• c: 18.192 ± 0.004 Å
• α: 90°
• β: 100.48 ± 0.03°
• γ: 90°
• Cell volume: 1440.4 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0951
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No