Information card for entry 1549268

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: 9.2504 ± 0.0005 Å
• b: 9.4009 ± 0.0008 Å
• c: 11.9245 ± 0.0006 Å
• α: 84.147 ± 0.006°
• β: 67.347 ± 0.005°
• γ: 81.113 ± 0.006°
• Cell volume: 944.47 ± 0.11 ų
• Cell temperature: 119.9 ± 0.1 K
• Ambient diffraction temperature: 119.9 ± 0.1 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: 0.0916
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1844
• Weighted residual factors for all reflections included in the refinement: 0.217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No