Information card for entry 4028265

Structure parameters

• Formula: C36 H23 Cl3 D4 N4 O4
• Calculated formula: C36 H27 Cl3 N4 O4
• SMILES: C1(=O)[C@@]2([C@H]3C(=O)N(C(=O)[C@H]3[C@]1(c1c2c2cccnc2c2c1cccn2)C)c1c(cccc1)Oc1ccccc1)C.C(Cl)(Cl)Cl.C(#N)C.C1(=O)[C@]2([C@@H]3C(=O)N(C(=O)[C@@H]3[C@@]1(c1c2c2cccnc2c2c1cccn2)C)c1c(cccc1)Oc1ccccc1)C.C(Cl)(Cl)Cl.C(#N)C
• 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: 9.2269 ± 0.0005 Å
• b: 12.1529 ± 0.0007 Å
• c: 15.1197 ± 0.0008 Å
• α: 85.005 ± 0.001°
• β: 75.163 ± 0.001°
• γ: 76.839 ± 0.001°
• Cell volume: 1595.11 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.116
• 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