Information card for entry 7016484

Structure parameters

• Formula: C13 H12 N6
• Calculated formula: C13 H12 N6
• SMILES: n1cnc2n(cnc2c1/N=C(N)/c1ccccc1)C
• Title of publication: Metal-promoted synthesis of amidines containing the model nucleobases 1-methylcytosine and 9-methyladenine.
• Authors of publication: Montagner, Diego; Zangrando, Ennio; Borsato, Giuseppe; Lucchini, Vittorio; Longato, Bruno
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 34
• Pages of publication: 8664 - 8674
• a: 10.681 ± 0.002 Å
• b: 10.645 ± 0.003 Å
• c: 12.011 ± 0.003 Å
• α: 110.88 ± 0.02°
• β: 91.87 ± 0.02°
• γ: 95.54 ± 0.02°
• Cell volume: 1266.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0796
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No