Information card for entry 7054648

Structure parameters

• Chemical name: TW-2B-22 1,1'-di[(3-pyridyl)methyl]-2,2'-biimidazole, HOOCH-(CH2)8-COOH
• Formula: C28 H34 N6 O4
• Calculated formula: C28 H34 N6 O4
• SMILES: c1(ccncc1)Cn1c(c2n(ccn2)Cc2ccncc2)ncc1.C(=O)(CCCCCCCCC(=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: 5.632 ± 0.0007 Å
• b: 6.845 ± 0.0008 Å
• c: 17.748 ± 0.002 Å
• α: 93.63 ± 0.007°
• β: 98.988 ± 0.007°
• γ: 104.67 ± 0.007°
• Cell volume: 649.97 ± 0.14 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: 0.0658
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.182
• Weighted residual factors for all reflections included in the refinement: 0.1976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.544
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No