Information card for entry 4123907

Structure parameters

• Formula: C30 H22 N2 O3
• Calculated formula: C30 H22 N2 O3
• SMILES: O1[C@@]2([C@H]3C(=O)N(C(=O)[C@H]3[C@]1(c1c2cccc1)c1ccccc1)c1ncccc1C)c1ccccc1
• Title of publication: Measurement of Silver-π Interactions in Solution Using Molecular Torsion Balances.
• Authors of publication: Maier, Josef M.; Li, Ping; Hwang, Jungwun; Smith, Mark D.; Shimizu, Ken D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 25
• Pages of publication: 8014 - 8017
• a: 7.9863 ± 0.0006 Å
• b: 8.4518 ± 0.0006 Å
• c: 18.3659 ± 0.0014 Å
• α: 96.106 ± 0.002°
• β: 93.622 ± 0.002°
• γ: 112.862 ± 0.002°
• Cell volume: 1128.4 ± 0.15 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: 0.0461
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No