Information card for entry 1544302

Structure parameters

• Formula: C20 H12 N2
• Calculated formula: C20 H12 N2
• SMILES: n1ccc(cc1)C#Cc1ccc(cc1)C#Cc1ccncc1
• Title of publication: Towards an understanding of the propensity for crystalline hydrate formation by molecular compounds
• Authors of publication: Bajpai, Alankriti; Scott, Hayley S.; Pham, Tony; Chen, Kai-Jie; Space, Brian; Lusi, Matteo; Perry, Miranda L.; Zaworotko, Michael J.
• Journal of publication: IUCrJ
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 6
• a: 17.7436 ± 0.0016 Å
• b: 10.851 ± 0.0011 Å
• c: 7.5217 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1448.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1506
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No