Information card for entry 1504939

Structure parameters

• Formula: C48 H38 Cu F6 N2 P3
• Calculated formula: C48 H38 Cu F6 N2 P3
• SMILES: [Cu]1([P](c2ccc3c(cccc3)c2c2c([P]1(c1ccccc1)c1ccccc1)ccc1c2cccc1)(c1ccccc1)c1ccccc1)([N]#CC)[N]#CC.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Rapid enantiomeric excess and concentration determination using simple racemic metal complexes.
• Authors of publication: Nieto, Sonia; Lynch, Vincent M.; Anslyn, Eric V.; Kim, Hyunwoo; Chin, Jik
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 22
• Pages of publication: 5167 - 5170
• a: 10.9409 ± 0.0005 Å
• b: 12.4841 ± 0.0008 Å
• c: 16.8887 ± 0.001 Å
• α: 99.758 ± 0.002°
• β: 102.567 ± 0.002°
• γ: 106.012 ± 0.002°
• Cell volume: 2098.4 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0938
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No