Information card for entry 1573597

Structure parameters

• Formula: C44 H36 N4 O3
• Calculated formula: C44 H36 N4 O3
• SMILES: O(c1cnc(C2C3=NC4(N=C3C=CC=2)c2[nH]c3c(c2CCC4)cccc3c2cc3c4c5c(cc3)cccc5ccc4c2)cc1)CCOCCOC
• Title of publication: Mutually antagonistic molecular clips: symmetry-breaking non-covalent bonds at the chiral-nonchiral interface.
• Authors of publication: Bae, Sungryul; Jeong, Younjae; Lee, Dongwhan
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 8
• Pages of publication: 3459 - 3469
• a: 15.283 ± 0.003 Å
• b: 14.723 ± 0.003 Å
• c: 30.471 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6856 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0922
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No