Information card for entry 7111169

Structure parameters

• Formula: C12 H10 N6 O2
• Calculated formula: C12 H10 N6 O2
• SMILES: n1c2c(ncc1)c1nccnc1c1nccnc21.O.O
• Title of publication: A microporous framework from a magnetic molecular square: [Co(HAT)Cl2]4 (HAT = 1,4,5,8,9,11-hexaazatriphenylene)
• Authors of publication: Galán-Mascarós, José R.; Dunbar, Kim R.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 2
• Pages of publication: 217
• a: 6.926 ± 0.0014 Å
• b: 9.242 ± 0.002 Å
• c: 18.158 ± 0.004 Å
• α: 90°
• β: 90.04 ± 0.03°
• γ: 90°
• Cell volume: 1162.3 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.1294
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 0.786
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No