Information card for entry 7224636

Structure parameters

• Formula: C56 H75 N7 O3
• Calculated formula: C56 H75 N7 O3
• SMILES: Oc1c2cc(cc1C=N[C@H]1[C@H](N=Cc3c(O)c(C=N[C@H]4[C@H](N=Cc5cc(cc(c5O)C=N[C@H]5[C@H](N=C2)CCCC5)C(C)(C)C)CCCC4)cc(c3)C(C)(C)C)CCCC1)C(C)(C)C.C(#N)C.Oc1c2cc(cc1C=N[C@@H]1[C@@H](N=Cc3c(O)c(C=N[C@@H]4[C@@H](N=Cc5cc(cc(c5O)C=N[C@@H]5[C@@H](N=C2)CCCC5)C(C)(C)C)CCCC4)cc(c3)C(C)(C)C)CCCC1)C(C)(C)C.C(#N)C
• Title of publication: Unexpected narcissistic self-sorting at molecular and supramolecular levels in racemic chiral calixsalens
• Authors of publication: Petryk, Małgorzata; Biniek, Katarzyna; Janiak, Agnieszka; Kwit, Marcin
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 26
• Pages of publication: 4996
• a: 17.3951 ± 0.0003 Å
• b: 26.2912 ± 0.0004 Å
• c: 27.8638 ± 0.0005 Å
• α: 90°
• β: 106.088 ± 0.002°
• γ: 90°
• Cell volume: 12244.1 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No