Information card for entry 4029897

Structure parameters

• Formula: C4 N6
• Calculated formula: C4 N6
• SMILES: C(#N)c1nnc(C#N)nn1
• Title of publication: Structure and Properties of Nitrogen-Rich 1,4-Dicyanotetrazine, C4N6: A Comparative Study with Related Tetracyano Electron Acceptors.
• Authors of publication: Vo, Hoa-Lan; Arthur, Jordan L.; Capdevila-Cortada, Marçal; Lapidus, Saul H.; Stephens, Peter W.; Novoa, Juan J.; Arif, Atta M.; Nagi, Ramneet K.; Bartl, Michael H.; Miller, Joel S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 17
• Pages of publication: 8189 - 8201
• a: 6.6745 ± 0.0005 Å
• b: 9.0337 ± 0.0005 Å
• c: 9.4283 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 568.48 ± 0.06 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 2
• Space group number: 64
• Hermann-Mauguin space group symbol: C m c a
• Hall space group symbol: -C 2ac 2
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No