Information card for entry 7243537

Structure parameters

• Chemical name: 2,3-di-m-tolylquinoxaline
• Formula: C22 H18 N2
• Calculated formula: C22 H18 N2
• SMILES: n1c2ccccc2nc(c1c1cc(ccc1)C)c1cc(ccc1)C
• 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: 12.313 ± 0.004 Å
• b: 7.563 ± 0.002 Å
• c: 17.916 ± 0.005 Å
• α: 90°
• β: 102.333 ± 0.011°
• γ: 90°
• Cell volume: 1629.9 ± 0.8 ų
• Cell temperature: 99.78 K
• Ambient diffraction temperature: 99.78 K
• Number of distinct elements: 3
• 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: 0.1509
• Residual factor for significantly intense reflections: 0.085
• Weighted residual factors for significantly intense reflections: 0.2017
• Weighted residual factors for all reflections included in the refinement: 0.2449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No