Information card for entry 7220270

Structure parameters

• Common name: C-methyl tetramethoxy resorcinarene bis-crown-5
• Chemical name: C-methyl tetramethoxy resorcinarene bis-crown-5
• Formula: C52 H68 O14
• Calculated formula: C52 H68 O14
• SMILES: O1c2c3cc(c(OC)c2)[C@@H](c2cc4[C@@H](c5cc([C@@H](c6cc([C@@H]3C)c(OC)cc6OCCOCCOCCOCC1)C)c(OC)cc5OCCOCCOCCOCCOc2cc4OC)C)C.O1c2c3cc(c(OC)c2)[C@H](c2cc4[C@H](c5cc([C@H](c6cc([C@H]3C)c(OC)cc6OCCOCCOCCOCC1)C)c(OC)cc5OCCOCCOCCOCCOc2cc4OC)C)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: 11.0209 ± 0.0001 Å
• b: 16.093 ± 0.0002 Å
• c: 26.6261 ± 0.0004 Å
• α: 90°
• β: 90.074 ± 0.001°
• γ: 90°
• Cell volume: 4722.38 ± 0.1 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.0594
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No