Information card for entry 2108400

Structure parameters

• Common name: cis-perinone
• Chemical name: bisbenzimidazo[2,1-b:1',2'-j]benzo[lmn][3,8]phenanthroline-6,9-dione
• Formula: C26 H12 N4 O2
• Calculated formula: C26 H12 N4 O2
• SMILES: O=C1n2c3ccccc3nc2c2c3c1ccc1c3c(cc2)c2n(C1=O)c1ccccc1n2
• Title of publication: Two new polymorphs of <i>cis</i>-perinone: crystal structures, physical and electric properties
• Authors of publication: Zherebtsov, D. A.; Schmidt, M. U.; Niewa, R.; Sakthidharan, C. P.; Podgornov, F. V.; Matveychuk, Y. V.; Nayfert, S. A.; Polozov, M. A.; Ivashevskaya, S. N.; Stash, A. I.; Chen, Yu-Sheng; Zhivulin, D. E.; Zhivulin, V. E.; Merzlov, S. V.; Bartashevich, E. V.; Avdin, V. V.; Hsu, Hua Shu; Guo, Feng Wei
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 3
• a: 13.119 ± 0.0008 Å
• b: 4.777 ± 0.0003 Å
• c: 27.3921 ± 0.0017 Å
• α: 90°
• β: 95.8533 ± 0.0012°
• γ: 90°
• Cell volume: 1707.7 ± 0.18 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1794
• Weighted residual factors for all reflections included in the refinement: 0.2031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.41328 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes