Information card for entry 7216605

Structure parameters

• Chemical name: 2-cyanoguanidine 2-(N-cyano)imino-4,6-dimethylpyrimidine adduct (1:1)
• Formula: C9 H12 N8
• Calculated formula: C9 H12 N8
• SMILES: [nH]1c(=NC#N)nc(C)cc1C.N#CN=C(N)N
• Title of publication: Hydrogen-bonded two-dimensional sheet construction in the 1?1 adduct between 2-cyanoguanidine and 2-(N-cyano)imino-4,6-dimethylpyrimidine
• Authors of publication: Quinlan, Daniel J.; Blake, Alexander J.; Hubberstey, Peter
• Journal of publication: CrystEngComm
• Year of publication: 2002
• Journal volume: 4
• Journal issue: 94
• Pages of publication: 568
• a: 7.118 ± 0.003 Å
• b: 7.303 ± 0.003 Å
• c: 12.172 ± 0.004 Å
• α: 84.61 ± 0.03°
• β: 79.88 ± 0.03°
• γ: 64.5 ± 0.03°
• Cell volume: 562.1 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0916
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.234
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No