Information card for entry 7223058

Structure parameters

• Formula: C28 H22.5 Br N2 O0.5
• Calculated formula: C28 H22 Br 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: 9.9409 ± 0.0005 Å
• b: 10.7823 ± 0.0005 Å
• c: 11.4682 ± 0.0006 Å
• α: 67.893 ± 0.005°
• β: 76.899 ± 0.005°
• γ: 87.268 ± 0.004°
• Cell volume: 1108.25 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No