Information card for entry 7054652

Structure parameters

• Chemical name: TW-2B-2 1,1'-di[(2-pyridyl)methyl]-2,2'-biimidazole, HOOC-(CH2)4-COOH
• Formula: C24 H26 N6 O4
• Calculated formula: C24 H26 N6 O4
• SMILES: c1(n(ccn1)Cc1ccccn1)c1n(ccn1)Cc1ccccn1.C(=O)(O)CCCCC(=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: 5.0121 ± 0.0005 Å
• b: 7.8964 ± 0.0008 Å
• c: 15.1589 ± 0.0016 Å
• α: 78.403 ± 0.004°
• β: 88.333 ± 0.004°
• γ: 72.636 ± 0.003°
• Cell volume: 560.62 ± 0.1 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: 0.0505
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No