Information card for entry 7052363

Structure parameters

• Chemical name: 1-(3-methoxy-5-pyridyl)-2-(2-amino-6-methyl-4-pyrimidyl)ethyne, (NO2)2PhCOOH
• Formula: C20 H16 N6 O7
• Calculated formula: C20 H16 N6 O7
• SMILES: n1c(N)nc(cc1C)C#Cc1cc(cnc1)OC.c1(C(=O)O)cc(N(=O)=O)cc(N(=O)=O)c1
• Title of publication: Balancing intermolecular hydrogen-bond interactions for the directed assembly of binary 1 : 1 co-crystals
• Authors of publication: Christer B. Aakeröy; Nate Schultheiss; John Desper; Curtis Moore
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 10
• Pages of publication: 1452
• a: 7.374 ± 0.011 Å
• b: 8.385 ± 0.013 Å
• c: 17.56 ± 0.03 Å
• α: 93.51 ± 0.1°
• β: 96.29 ± 0.07°
• γ: 104.5 ± 0.11°
• Cell volume: 1040 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2841
• Residual factor for significantly intense reflections: 0.1139
• Weighted residual factors for significantly intense reflections: 0.2495
• Weighted residual factors for all reflections included in the refinement: 0.3299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No