Information card for entry 1546576

Structure parameters

• Chemical name: CG-P2-A2-HBD2 [N-(3-pyridylmethyl)-2,2-biimidazole]2, HOOC-(CH2)4-COOH
• Formula: C30 H32 N10 O4
• Calculated formula: C30 H32 N10 O4
• SMILES: n1(c(ncc1)c1[nH]ccn1)Cc1cnccc1.C(=O)(O)CCCCC(=O)O.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: 8.0078 ± 0.0017 Å
• b: 10.167 ± 0.002 Å
• c: 18.969 ± 0.004 Å
• α: 79.276 ± 0.006°
• β: 82.529 ± 0.005°
• γ: 70.64 ± 0.005°
• Cell volume: 1427.7 ± 0.5 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: 0.0524
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No