Information card for entry 7054647

Structure parameters

• Chemical name: TW-2B-21 1,1'-di[(4-pyridyl)methyl]-2,2'-biimidazole, HOOC-(CH2)6-COOH
• Formula: C26 H30 N6 O4
• Calculated formula: C26 H30 N6 O4
• SMILES: c1(ccncc1)Cn1c(c2n(ccn2)Cc2ccncc2)ncc1.C(=O)(O)CCCCCCC(=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: 5.6196 ± 0.0011 Å
• b: 6.7825 ± 0.0013 Å
• c: 16.078 ± 0.003 Å
• α: 87.236 ± 0.004°
• β: 82.669 ± 0.004°
• γ: 75.451 ± 0.004°
• Cell volume: 588.2 ± 0.2 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: 0.0519
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No