Information card for entry 4132301

Structure parameters

• Formula: C21 H12 N6
• Calculated formula: C21 H12 N6
• SMILES: [nH]1ncc(C#Cc2cc(cc(c2)C#Cc2c[nH]nc2)C#Cc2c[nH]nc2)c1
• Title of publication: Dissecting Porosity in Molecular Crystals: Influence of Geometry, Hydrogen Bonding, and [π···π] Stacking on the Solid-State Packing of Fluorinated Aromatics.
• Authors of publication: Hashim, Mohamed I.; Le, Ha T. M.; Chen, Teng-Hao; Chen, Yu-Sheng; Daugulis, Olafs; Hsu, Chia-Wei; Jacobson, Allan J.; Kaveevivitchai, Watchareeya; Liang, Xiao; Makarenko, Tatyana; Miljanić, Ognjen Š; Popovs, Ilja; Tran, Hung Vu; Wang, Xiqu; Wu, Chia-Hua; Wu, Judy I.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 18
• Pages of publication: 6014 - 6026
• a: 9.57 ± 0.0003 Å
• b: 9.4056 ± 0.0003 Å
• c: 10.632 ± 0.0003 Å
• α: 90°
• β: 106.84 ± 0.001°
• γ: 90°
• Cell volume: 915.96 ± 0.05 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0265
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No