Information card for entry 7227234

Structure parameters

• Formula: C18 H32 N8 O2
• Calculated formula: C18 H32 N8 O2
• SMILES: c1(=O)c2c(c(=O)c3c1nn[n-]3)nn[n-]2.C(C)(C)[NH2+]C(C)C.C(C)(C)[NH2+]C(C)C
• 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: 7.5718 ± 0.0003 Å
• b: 8.46267 ± 0.00018 Å
• c: 8.7904 ± 0.0002 Å
• α: 102.057 ± 0.0014°
• β: 102.489 ± 0.0018°
• γ: 101.212 ± 0.0018°
• Cell volume: 520.6 ± 0.03 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1469
• 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