Information card for entry 1546569

Structure parameters

• Chemical name: CG-P1-A1-HBD1 N-(2-pyridylmethyl)-2,2-biimidazole, HOOC-(CH2)2-COOH
• Formula: C16 H17 N5 O4
• Calculated formula: C16 H17 N5 O4
• Title of publication: Competition and selectivity in supramolecular synthesis: structural landscape around 1-(pyridylmethyl)-2,2′-biimidazoles
• Authors of publication: Gunawardana, C. A.; Desper, J.; Sinha, A. S.; Ðaković, M.; Aakeröy, C. B.
• Journal of publication: Faraday Discuss.
• Year of publication: 2017
• a: 5.0716 ± 0.0009 Å
• b: 11.314 ± 0.002 Å
• c: 14.051 ± 0.003 Å
• α: 90.818 ± 0.007°
• β: 99.19 ± 0.006°
• γ: 99.925 ± 0.006°
• Cell volume: 783.3 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0501
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No