Information card for entry 1546578

Structure parameters

• Chemical name: CG-P2-A2-HBD2 [N-(3-pyridylmethyl)-2,2-biimidazole]2, HOOC-(CH2)8-COOH
• Formula: C34 H40 N10 O4
• Calculated formula: C34 H40 N10 O4
• SMILES: OC(=O)CCCCCCCCC(=O)O.n1(c(ncc1)c1[nH]ccn1)Cc1cnccc1.n1(c(ncc1)c1[nH]ccn1)Cc1cnccc1
• Title of publication: Competition and selectivity in supramolecular synthesis: structural landscape around 1-(pyridylmethyl)-2,2′-biimidazoles
• Authors of publication: Gunawardana, C. A.; Desper, J.; Sinha, A. S.; Ðaković, M.; Aakeröy, C. B.
• Journal of publication: Faraday Discuss.
• Year of publication: 2017
• a: 5.7402 ± 0.001 Å
• b: 9.3514 ± 0.0016 Å
• c: 14.973 ± 0.003 Å
• α: 97.467 ± 0.005°
• β: 91.771 ± 0.006°
• γ: 97.861 ± 0.005°
• Cell volume: 788.5 ± 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: 0.0648
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No