Information card for entry 7214754

Structure parameters

• Formula: C16 H8 N4 O2
• Calculated formula: C16 H8 N4 O2
• SMILES: c1cn2c3c(c(=O)c4c(c3=O)nc3ccccn43)nc2cc1
• Title of publication: Hydrothermal syntheses, crystal structures and properties of novel quinone biradical and mixed-valence copper coordination polymer with semiquinone radical ligand generated in situ
• Authors of publication: Yong, Guo-Ping; Zhang, Yi-Man; Zhang, Bei
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 8620
• a: 3.783 ± 0.0001 Å
• b: 13.7734 ± 0.0003 Å
• c: 11.4497 ± 0.0003 Å
• α: 90°
• β: 96.218 ± 0.003°
• γ: 90°
• Cell volume: 593.07 ± 0.03 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0399
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No