Information card for entry 7220708

Structure parameters

• Formula: C20 H13 Br N2
• Calculated formula: C20 H13 Br N2
• SMILES: C1(c2c(cc3c(cccc3)n2)c2c(C1)cc1ccccc1n2)Br
• Title of publication: Iron/acetic acid mediated synthesis of 6,7-dihydrodibenzo [b,j] [1,7] phenanthroline derivatives via intramolecular reductive cylization
• Authors of publication: Yao, Ching-Fa; R. R, Rajawinslin.; Ichake, Sachin S.; Kavala, Veerababurao; Gawande, Sachin D.; Huang, Yi-Hsiang; Kuo, Chun-Wei
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 6.4502 ± 0.0005 Å
• b: 10.8097 ± 0.0008 Å
• c: 22.0781 ± 0.0017 Å
• α: 90°
• β: 95.457 ± 0.004°
• γ: 90°
• Cell volume: 1532.4 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0901
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.1724
• Weighted residual factors for all reflections included in the refinement: 0.1856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No