Information card for entry 7108085

Structure parameters

• Formula: C40 H36 O2
• Calculated formula: C40 H36 O2
• SMILES: O1c2c(c3c4ccc5c6c(c(c7c(OCCCCCC1)cccc7)c1ccc(c7c3CCC7)c4c51)CCC6)cccc2
• Title of publication: Concise, aromatization-based approach to an elaborate C2-symmetric pyrenophane
• Authors of publication: Penchal Reddy Nandaluru; Prateek Dongare; Christina M. Kraml; Robert A. Pascal; Louise N. Dawe; David W. Thompson; Graham J. Bodwell
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 7747
• a: 9.395 ± 0.005 Å
• b: 12.771 ± 0.006 Å
• c: 13.799 ± 0.007 Å
• α: 104.045 ± 0.008°
• β: 107.143 ± 0.004°
• γ: 106.279 ± 0.006°
• Cell volume: 1420 ± 1.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1271
• Residual factor for significantly intense reflections: 0.0884
• Weighted residual factors for significantly intense reflections: 0.1702
• Weighted residual factors for all reflections included in the refinement: 0.1924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No