Information card for entry 1549267

Structure parameters

• Chemical name: 5,6,10b-triazaacephenanthrylene
• Formula: C26 H15 N5 O
• Calculated formula: C26 H15 N5 O
• SMILES: c1(c(c(c2C(=O)N(c3nc4ccccc4n1c23)c1ccccc1)c1ccccc1)C#N)=N
• Title of publication: π–π-Induced aggregation and single-crystal fluorescence anisotropy of 5,6,10b-triazaacephenanthrylene
• Authors of publication: Ostrowska, Katarzyna; Ceresoli, Davide; Stadnicka, Katarzyna; Gryl, Marlena; Cazzaniga, Marco; Soave, Raffaella; Musielak, Bogdan; Witek, Łukasz J.; Goszczycki, Piotr; Grolik, Jarosław; Turek, Andrzej M.
• Journal of publication: IUCrJ
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 3
• a: 9.3241 ± 0.0008 Å
• b: 9.5329 ± 0.0008 Å
• c: 12.0593 ± 0.0014 Å
• α: 83.218 ± 0.008°
• β: 66.653 ± 0.007°
• γ: 80.098 ± 0.007°
• Cell volume: 967.99 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.122
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.1962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No