Information card for entry 4028269

Structure parameters

• Formula: C35 H26 Cl3 D I N3 O4
• Calculated formula: C35 H27 Cl3 I N3 O4
• SMILES: C1(=O)[C@@]2([C@H]3C(=O)N(C(=O)[C@H]3[C@]1(c1c2c2cccnc2c2c1ccc[n+]2C)C)c1c(cccc1)Oc1ccccc1)C.[I-].C(Cl)(Cl)Cl.C1(=O)[C@]2([C@@H]3C(=O)N(C(=O)[C@@H]3[C@@]1(c1c2c2cccnc2c2c1ccc[n+]2C)C)c1c(cccc1)Oc1ccccc1)C.[I-].C(Cl)(Cl)Cl
• Title of publication: Comprehensive Experimental Study of N-Heterocyclic π-Stacking Interactions of Neutral and Cationic Pyridines
• Authors of publication: Ping Li; Chen Zhao; Mark D. Smith; Ken D. Shimizu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 5303 - 5313
• a: 9.6583 ± 0.0007 Å
• b: 10.435 ± 0.0008 Å
• c: 31.657 ± 0.002 Å
• α: 90°
• β: 94.42 ± 0.002°
• γ: 90°
• Cell volume: 3181 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0522
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No