Information card for entry 1544285

Structure parameters

• Formula: C14 H10 N4
• Calculated formula: C14 H10 N4
• SMILES: n1(C)cnc2c1c1cccnc1c1ncccc21
• Title of publication: A metal-mediated base pair that discriminates between the canonical pyrimidine nucleobases.
• Authors of publication: Jash, Biswarup; Scharf, Philipp; Sandmann, Nikolas; Fonseca Guerra, Célia; Megger, Dominik A.; Müller, Jens
• Journal of publication: Chemical science
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 1337 - 1343
• a: 9.3816 ± 0.0004 Å
• b: 6.7781 ± 0.0003 Å
• c: 16.9307 ± 0.0006 Å
• α: 90°
• β: 99.5145 ± 0.0011°
• γ: 90°
• Cell volume: 1061.8 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0617
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No