Information card for entry 7016483

Structure parameters

• Formula: C12 H12 N4 O
• Calculated formula: C12 H12 N4 O
• SMILES: n1(C)c(=O)nc(/N=C(N)/c2ccccc2)cc1
• 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: 7.374 ± 0.002 Å
• b: 11.022 ± 0.003 Å
• c: 13.99 ± 0.003 Å
• α: 90°
• β: 100.4 ± 0.02°
• γ: 90°
• Cell volume: 1118.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1297
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1492
• Goodness-of-fit parameter for all reflections included in the refinement: 0.866
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No