Information card for entry 1557748

Structure parameters

• Chemical name: 5,6,10b-triazaacephenanthrylene
• Formula: C26 H15 N5 O
• Calculated formula: C26 H15 N5 O
• Title of publication: Unveiling the Impact of Aggregation on Optical Anisotropy of Triazaacephenanthrylene Single Crystals. A Combined Quantum Crystallography and Conceptual Density Functional Theory Approach.
• Authors of publication: Gryl, Marlena; Ostrowska, Katarzyna; Barquera-Lozada, Jose Enrique; Stadnicka, Katarzyna M.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2020
• a: 9.2313 ± 0.0001 Å
• b: 9.3742 ± 0.0001 Å
• c: 11.8955 ± 0.0001 Å
• α: 84.254 ± 0.001°
• β: 67.426 ± 0.001°
• γ: 81.238 ± 0.001°
• Cell volume: 938.451 ± 0.018 ų
• Cell temperature: 90 ± 0.4 K
• Ambient diffraction temperature: 90 ± 0.4 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: 0.071
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections included in the refinement: 0.026
• RFsqd: 0.035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No