Information card for entry 7054657

Structure parameters

• Chemical name: TW-2B-33 1,1'-di[(phenyl)methyl]-2,2'-biimidazole, HOOC-CH2-COOH
• Formula: C23 H22 N4 O4
• Calculated formula: C23 H22 N4 O4
• SMILES: n1(c(ncc1)c1n(ccn1)Cc1ccccc1)Cc1ccccc1.C(=O)(O)CC(=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: 11.4449 ± 0.0017 Å
• b: 8.9002 ± 0.0015 Å
• c: 21.338 ± 0.003 Å
• α: 90°
• β: 94.855 ± 0.01°
• γ: 90°
• Cell volume: 2165.7 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No