Information card for entry 7227235

Structure parameters

• Formula: C32 H22 N8 O8
• Calculated formula: C32 H22 N8 O8
• SMILES: c1cc2cccc3c4cccc5cccc(c(c1)c23)c45.n1c2C(=O)c3c(C(=O)c2nc2C(=O)c4c(C(=O)c12)n[nH]n4)n[nH]n3.O.O.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: 10.5475 Å
• b: 20.4313 Å
• c: 6.8444 Å
• α: 90°
• β: 109.458°
• γ: 90°
• Cell volume: 1390.72 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: 0.0669
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No