Information card for entry 4504365

Structure parameters

• Chemical name: 1-(6-amino-3-pyridyl)-2-(4-{benzimidazol-1-yl}phenyl) ethyne
• Formula: C21 H16 N4
• Calculated formula: C21 H16 N4
• SMILES: C(#Cc1ccc(cc1)Cn1cnc2ccccc12)c1ccc(nc1)N
• Title of publication: Balancing Hydrogen-Bond Donors and Acceptors in a Family of Bifunctional Aromatic N-Heterocycles
• Authors of publication: B. Aakeröy, Christer; Schultheiss, Nate; Desper, John; Moore, Curtis
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 11
• Pages of publication: 2324
• a: 5.132 ± 0.002 Å
• b: 10.542 ± 0.004 Å
• c: 15.457 ± 0.006 Å
• α: 83.343 ± 0.019°
• β: 89.94 ± 0.03°
• γ: 88.14 ± 0.03°
• Cell volume: 830.2 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.2814
• Residual factor for significantly intense reflections: 0.0881
• Weighted residual factors for significantly intense reflections: 0.1876
• Weighted residual factors for all reflections included in the refinement: 0.2667
• Goodness-of-fit parameter for all reflections included in the refinement: 0.823
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No