Information card for entry 7243534

Structure parameters

• Chemical name: 2,3-bis(3-iodophenyl)quinoxaline
• Formula: C20 H12 I2 N2
• Calculated formula: C20 H12 I2 N2
• SMILES: n1c(c2cccc(c2)I)c(nc2c1cccc2)c1cccc(c1)I
• Title of publication: Isostructurality of quinoxaline crystal phases: the interplay of weak hydrogen bonds and halogen bonding
• Authors of publication: Saidykhan, Amie; Fenwick, Nathan W.; Bowen, Richard D.; Telford, Richard; Seaton, Colin C.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 40
• Pages of publication: 7108 - 7117
• a: 8.6398 ± 0.0005 Å
• b: 19.4072 ± 0.001 Å
• c: 10.7039 ± 0.0006 Å
• α: 90°
• β: 101.237 ± 0.003°
• γ: 90°
• Cell volume: 1760.36 ± 0.17 ų
• Cell temperature: 99.87 K
• Ambient diffraction temperature: 99.87 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No