Information card for entry 4503027

Structure parameters

• Formula: C9 H23 Br N6 S3
• Calculated formula: C7.794 H20.789 Br0.799 N6 S3
• Title of publication: Structural Rationalization of the Phase Transition Behavior in a Solid Organic Inclusion Compound: Bromocyclohexane/Thiourea
• Authors of publication: Palmer, Benjamin A.; Kariuki, Benson M.; Morte-Ródenas, Anabel; Harris, Kenneth D. M.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 577
• a: 9.6637 ± 0.0006 Å
• b: 15.9623 ± 0.0007 Å
• c: 12.4881 ± 0.0007 Å
• α: 90°
• β: 114.047 ± 0.002°
• γ: 90°
• Cell volume: 1759.17 ± 0.17 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1074
• Residual factor for significantly intense reflections: 0.0799
• Weighted residual factors for significantly intense reflections: 0.1959
• Weighted residual factors for all reflections included in the refinement: 0.2123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No