Information card for entry 7220274

Structure parameters

• Common name: C-methyl tetramethoxy resorcinarene bis-crown-5 chloroform solvate
• Chemical name: C-methyl tetramethoxy resorcinarene bis-crown-5 chloroform solvate
• Formula: C55 H71 Cl9 O14
• Calculated formula: C55 H71 Cl9 O14
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O(c1c2cc3c(OCCOCCOCCOCCOc4c([C@H](c5cc6[C@H](c7cc([C@H]2C)c(OCCOCCOCCOCCOc6cc5OC)cc7OC)C)C)cc(c(OC)c4)[C@@H]3C)c1)C.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O(c1c2cc3c(OCCOCCOCCOCCOc4c([C@@H](c5cc6[C@@H](c7cc([C@@H]2C)c(OCCOCCOCCOCCOc6cc5OC)cc7OC)C)C)cc(c(OC)c4)[C@H]3C)c1)C
• Title of publication: Influence of lower rim C-methyl group on crystal forms and metal complexation of resorcinarene bis-crown-5
• Authors of publication: Helttunen, Kaisa; Tero, Tiia-Riikka; Nissinen, Maija
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 19
• Pages of publication: 3667
• a: 17.5687 ± 0.0004 Å
• b: 23.0884 ± 0.0005 Å
• c: 15.7904 ± 0.0003 Å
• α: 90°
• β: 108.034 ± 0.002°
• γ: 90°
• Cell volume: 6090.4 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1329
• Residual factor for significantly intense reflections: 0.086
• Weighted residual factors for significantly intense reflections: 0.2238
• Weighted residual factors for all reflections included in the refinement: 0.2632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No