Information card for entry 7223061

Structure parameters

• Formula: C27 H20 N2 O
• Calculated formula: C27 H20 N2 O
• SMILES: n12ccc(c3ccccc3)cc1c1ccccc1c1nc(cc21)c1ccccc1.O
• Title of publication: A new heterocyclic skeleton with highly tunable absorbtion/emission wavelength via H-bonding
• Authors of publication: Tomashenko, Olesya A.; Khlebnikov, Alexander F.; Mosiagin, Ivan P.; Novikov, Mikhail S.; Grachova, Elena Valeri; Shakirova, Julia R.; Tunik, Sergey P.
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 16.6795 ± 0.0012 Å
• b: 8.7264 ± 0.0008 Å
• c: 26.906 ± 0.002 Å
• α: 90°
• β: 101.297 ± 0.007°
• γ: 90°
• Cell volume: 3840.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1812
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.1604
• Weighted residual factors for all reflections included in the refinement: 0.24
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No