Information card for entry 7055614

Structure parameters

• Formula: C16 H24 Br2 N4 O2 S2
• Calculated formula: C16 H24 Br2 N4 O2 S2
• SMILES: Cc1c[nH+]c(s1)NCc1ccc(CNc2[nH+]cc(C)s2)cc1.O.[Br-].O.[Br-]
• Title of publication: Solvent and anion facilitated conformational changes in benzylamine substituted thiazolamine
• Authors of publication: Phukan, Nithi; Baruah, Jubaraj B.
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 8
• Pages of publication: 6899
• a: 7.5072 ± 0.0006 Å
• b: 8.4305 ± 0.0007 Å
• c: 9.1386 ± 0.0007 Å
• α: 73.216 ± 0.004°
• β: 85.375 ± 0.005°
• γ: 74.943 ± 0.005°
• Cell volume: 534.72 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No