Information card for entry 2108336

Structure parameters

• Formula: C13 H9 Br N2 O
• Calculated formula: C13 H9 Br N2 O
• SMILES: Brc1cc(c2nc3n(cccc3)c2)c(O)cc1
• Title of publication: Structural, energetic and spectroscopic studies of new luminescent complexes based on 2-(2'-hydroxyphenyl)imidazo[1,2-<i>a</i>]pyridines and 1,2-phenylenediboronic acid
• Authors of publication: Kutniewska, Sylwia E.; Jarzembska, Katarzyna N.; Kamiński, Radosław; Stasyuk, Anton J.; Gryko, Daniel T.; Cyrański, Michał K.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 6
• Pages of publication: 725 - 737
• a: 12.8423 ± 0.0007 Å
• b: 7.0971 ± 0.0004 Å
• c: 12.6239 ± 0.0007 Å
• α: 90°
• β: 107.188 ± 0.0016°
• γ: 90°
• Cell volume: 1099.19 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0451
• Weighted residual factors for all reflections included in the refinement: 0.05
• Goodness-of-fit parameter for significantly intense reflections: 1.27
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes