Information card for entry 7227236

Structure parameters

• Formula: C6 H4 N6 Na O4
• Calculated formula: C6 H6 N6 Na O4
• SMILES: C1(c2c(C(=O)c3c1[n-]nn3)[nH]nn2)=O.[Na+].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: 9.6805 ± 0.0002 Å
• b: 3.52584 ± 0.00008 Å
• c: 14.4065 ± 0.0003 Å
• α: 90°
• β: 106.805 ± 0.0013°
• γ: 90°
• Cell volume: 470.722 ± 0.018 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1656
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No