Information card for entry 7232399

Structure parameters

• Common name: 2,4,6-tricyano-1,3,5-triazine
• Chemical name: 1,3,5-triazine-2,4,6-tricarbonitrile
• Formula: C6 N6
• Calculated formula: C6 N6
• Title of publication: Structure and reactivity of 2,4,6-tricyano-1,3,5-triazine under high-pressure conditions
• Authors of publication: Fanetti, Samuele; Nobrega, Marcelo M.; Dziubek, Kamil; Citroni, Margherita; Sella, Andrea; McMillan, Paul F.; Hanfland, Michael; Bini, Roberto
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 30
• Pages of publication: 4493
• a: 7.8573 ± 0.0004 Å
• b: 8.5876 ± 0.0004 Å
• c: 9.533 ± 0.005 Å
• α: 90°
• β: 90.103 ± 0.011°
• γ: 90°
• Cell volume: 643.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Ambient diffracton pressure: 1375000 kPa
• Number of distinct elements: 2
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.41112 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No