Information card for entry 7054650

Structure parameters

• Chemical name: TW-2B-24-C 1,1'-di[(4-pyridyl)methyl]-2,2'-biimidazole, HOOC-(CH2)-COOH
• Formula: C21 H20 N6 O4
• Calculated formula: C21 H20 N6 O4
• Title of publication: Molecular electrostatic potential dependent selectivity of hydrogen bonding
• Authors of publication: Aakeröy, Christer B.; Wijethunga, Tharanga K.; Desper, John
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 2
• Pages of publication: 822
• a: 14.797 ± 0.003 Å
• b: 4.5097 ± 0.0007 Å
• c: 29.886 ± 0.005 Å
• α: 90°
• β: 104.056 ± 0.008°
• γ: 90°
• Cell volume: 1934.6 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1229
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1575
• Weighted residual factors for all reflections included in the refinement: 0.1937
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No