Information card for entry 1504808

Structure parameters

• Formula: C51 H33 N O5
• Calculated formula: C51 H33 N O5
• SMILES: C1(=O)[C@@]2([C@H]3C(=O)N(C(=O)[C@H]3[C@]1(c1c2c2ccccc2c2ccccc12)c1ccccc1)c1c(cccc1Oc1ccccc1)Oc1ccccc1)c1ccccc1.C1(=O)[C@]2([C@@H]3C(=O)N(C(=O)[C@@H]3[C@@]1(c1c2c2ccccc2c2ccccc12)c1ccccc1)c1c(cccc1Oc1ccccc1)Oc1ccccc1)c1ccccc1
• Title of publication: A rigid molecular balance for measuring face-to-face arene-arene interactions.
• Authors of publication: Carroll, William R.; Pellechia, Perry; Shimizu, Ken D.
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 16
• Pages of publication: 3547 - 3550
• a: 10.3271 ± 0.001 Å
• b: 10.9893 ± 0.001 Å
• c: 17.4812 ± 0.0016 Å
• α: 92.44 ± 0.002°
• β: 97.881 ± 0.002°
• γ: 113.55 ± 0.002°
• Cell volume: 1791.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1066
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 0.847
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No