Information card for entry 4000693

Structure parameters

• Formula: C7 H14 I N5 S2
• Calculated formula: C8 I N4 S2
• SMILES: c1cccc[nH+]1.NC(=S)N.NC(=S)N.[I-]
• Title of publication: Variable-Temperature Studies of Order/Disorder Transitions in the Thiourea Pyridinium Halide Crystals by XRD and Solid-State 2H NMR
• Authors of publication: Keith Prout; Stephen J. Heyes; Christopher M. Dobson; Andrew McDaid; Thierry Maris; Matthias Muller; Matthew J. Seaman
• Journal of publication: Chemistry of Material
• Year of publication: 2000
• Journal volume: 12
• Pages of publication: 3561 - 3569
• a: 15.119 ± 0.006 Å
• b: 11.23 ± 0.006 Å
• c: 8.327 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1413.8 ± 1.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 63
• Hermann-Mauguin space group symbol: C m c m
• Hall space group symbol: -C 2c 2
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No