Information card for entry 4000699

Structure parameters

• Formula: C7 H14 Br N5 S2
• Calculated formula: C7 H14 Br N5 S2
• SMILES: c1ccc[nH+]c1.NC(=S)N.NC(=S)N.[Br-]
• 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: 14.431 ± 0.002 Å
• b: 10.984 ± 0.002 Å
• c: 8.291 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1314.2 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P 21 c n
• Hall space group symbol: P -2n 2a
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.05
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No