Information card for entry 7246716

Structure parameters

• Chemical name: phenazine iodine bromide
• Formula: C12 H8 Br I N2
• Calculated formula: C12 H8 Br I N2
• SMILES: I[n+]1c2ccccc2nc2ccccc12.[Br-]
• 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: 29.742 ± 0.003 Å
• b: 4.0442 ± 0.0004 Å
• c: 21.075 ± 0.002 Å
• α: 90°
• β: 114.857 ± 0.003°
• γ: 90°
• Cell volume: 2300.1 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No