Information card for entry 7227233

Structure parameters

• Formula: C6 H6 N6 O4
• Calculated formula: C6 H4 N6 O4
• SMILES: C1(=O)c2n[nH]nc2C(=O)c2c1n[nH]n2.O.O
• Title of publication: Electronic and crystal structures of 1,2,3-triazole-fused p-benzoquinone derivatives
• Authors of publication: Sato, M.; Takeda, T.; Hoshino, N.; Akutagawa, T.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 6
• Pages of publication: 910
• a: 3.68405 ± 0.00013 Å
• b: 13.8967 ± 0.0004 Å
• c: 8.7734 ± 0.0003 Å
• α: 90°
• β: 101.475 ± 0.002°
• γ: 90°
• Cell volume: 440.19 ± 0.03 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0717
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1878
• Weighted residual factors for all reflections included in the refinement: 0.1943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No