Information card for entry 2300623

Structure parameters

• Formula: C6 H16 Br N
• Calculated formula: C6 H16 Br N
• SMILES: [Br-].CC([NH2+]C(C)C)C
• Title of publication: Growth and structural and physical properties of diisopropylammonium bromide molecular single crystals
• Authors of publication: Yadav, Harsh; Sinha, Nidhi; Goel, Sahil; Hussain, Abid; Kumar, Binay
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2016
• Journal volume: 49
• Journal issue: 6
• Pages of publication: 2053 - 2062
• a: 7.9986 ± 0.0005 Å
• b: 8.2984 ± 0.0008 Å
• c: 13.55 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 899.39 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes