Information card for entry 4022871

Structure parameters

• Common name: gib65
• Formula: C33 H37 N O12
• Calculated formula: C33 H37 N O12
• SMILES: n1c2C(=O)OCc3ccc4OCCOCCOCCOc5c(OCCOCCOCCOc4c3)ccc(COC(=O)c1ccc2)c5
• Title of publication: Isomeric 2,6-Pyridino-Cryptands Based on Dibenzo-24-crown-8
• Authors of publication: Harry W. Gibson; Hong Wang; Carla Slebodnick; Joseph Merola; W. Scott Kassel; Arnold L. Rheingold
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 3381 - 3393
• a: 7.8913 ± 0.0004 Å
• b: 14.053 ± 0.0007 Å
• c: 14.1863 ± 0.0007 Å
• α: 81.884 ± 0.001°
• β: 79.67 ± 0.001°
• γ: 89.428 ± 0.001°
• Cell volume: 1532.02 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0425
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No