Information card for entry 7054656

Structure parameters

• Chemical name: TW-2B-8-C 1,1'-di[(2-pyridyl)methyl]-2,2'-biimidazole, [HOOC-(CH2)5-COOH]2
• Formula: C32 H40 N6 O8
• Calculated formula: C32 H40 N6 O8
• SMILES: c1(n(ccn1)Cc1ccccn1)c1n(ccn1)Cc1ccccn1.C(=O)(O)CCCCCC(=O)O.C(=O)(CCCCCC(=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: 4.9161 ± 0.001 Å
• b: 8.0077 ± 0.0016 Å
• c: 20.828 ± 0.004 Å
• α: 87.266 ± 0.011°
• β: 88.665 ± 0.01°
• γ: 72.608 ± 0.009°
• Cell volume: 781.5 ± 0.3 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: 0.1768
• Residual factor for significantly intense reflections: 0.0996
• Weighted residual factors for significantly intense reflections: 0.2355
• Weighted residual factors for all reflections included in the refinement: 0.2647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.286
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No