Information card for entry 7223060

Structure parameters

• Formula: C21 H15 N2 O0.5
• Calculated formula: C21 H15 N2 O0.5
• 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: 17.5157 ± 0.0006 Å
• b: 8.5175 ± 0.0002 Å
• c: 19.8322 ± 0.0005 Å
• α: 90°
• β: 95.754 ± 0.003°
• γ: 90°
• Cell volume: 2943.86 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No