Information card for entry 4028878

Structure parameters

• Formula: C31 H29 Cl3 F6 N4 O2
• Calculated formula: C31 H29 Cl3 F6 N4 O2
• SMILES: ClC(Cl)Cl.FC(F)(F)C1(NCCCN1)c1c(O)c(c2c(c1)cccc2)c1c2ccccc2cc(c1O)C1(NCCCN1)C(F)(F)F
• Title of publication: Molecular Recognition of Aliphatic Diamines by 3,3'-Di(trifluoroacetyl)-1,1'-bi-2-naphthol
• Authors of publication: Shanshan Yu; Winston Plunkett; Michael Kim; Elaine Wu; Michal Sabat; Lin Pu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 12671 - 12680
• a: 11.5447 ± 0.0004 Å
• b: 14.427 ± 0.0005 Å
• c: 19.4717 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3243.1 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No