Information card for entry 7246715

Structure parameters

• Chemical name: 1,4-diazabicyclo[2,2,2]octane iodine bromide
• Formula: C6 H12 Br0.96 I0.98 N2
• Calculated formula: C6 H12 Br0.957 I0.983 N2
• Title of publication: The relationship between the crystal habit and the energy framework pattern: a case study involving halogen bonding on the edge of a covalent bond
• Authors of publication: Torubaev, Yury V.; Howe, Devin; Leitus, Gregory; Rosokha, Sergiy V.
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 23
• Pages of publication: 3380 - 3390
• a: 21.6028 ± 0.0009 Å
• b: 7.1603 ± 0.0003 Å
• c: 5.9684 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 923.21 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0157
• Residual factor for significantly intense reflections: 0.0141
• Weighted residual factors for significantly intense reflections: 0.0284
• Weighted residual factors for all reflections included in the refinement: 0.0287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No