Information card for entry 7054651

Structure parameters

• Chemical name: TW-2B-25-SE 1,1'-di[(4-pyridyl)methyl]-2,2'-biimidazole, (HOOC-(CH2)3-COOH)2
• Formula: C28 H32 N6 O8
• Calculated formula: C28 H32 N6 O8
• SMILES: c1(n(ccn1)Cc1ccncc1)c1n(ccn1)Cc1ccncc1.C(=O)(CCCC(=O)O)O.C(=O)(CCCC(=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: 7.6142 ± 0.0011 Å
• b: 8.6608 ± 0.0013 Å
• c: 11.0348 ± 0.0016 Å
• α: 102.357 ± 0.005°
• β: 105.996 ± 0.005°
• γ: 93.866 ± 0.005°
• Cell volume: 677.09 ± 0.17 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: 0.0471
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No