Information card for entry 7054645

Structure parameters

• Chemical name: TW-2B-19 1,1'-di[(4-pyridyl)methyl]-2,2'-biimidazole, HOOC-(CH2)2-COOH
• Formula: C22 H22 N6 O4
• Calculated formula: C22 H22 N6 O4
• SMILES: c1(n(ccn1)Cc1ccncc1)c1n(ccn1)Cc1ccncc1.C(=O)(CCC(=O)O)O
• 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: 4.8468 ± 0.0008 Å
• b: 9.2594 ± 0.0016 Å
• c: 12.245 ± 0.002 Å
• α: 69.536 ± 0.007°
• β: 89.567 ± 0.007°
• γ: 85.993 ± 0.007°
• Cell volume: 513.51 ± 0.15 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: 0.0624
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No