Information card for entry 4119125

Structure parameters

• Formula: C40 H36 Cu F6 N2 P3
• Calculated formula: C40 H36 Cu F6 N2 P3
• SMILES: [Cu]12([n]3c(ccc4ccc5ccc([n]1c5c34)C)C)[P](CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Capturing and Analyzing the Excited-State Structure of a Cu(I) Phenanthroline Complex by Time-Resolved Diffraction and Theoretical Calculations
• Authors of publication: Vorontsov, Ivan I.; Graber, Tim; Kovalevsky, Andrey Yu.; Novozhilova, Irina V.; Gembicky, Milan; Chen, Yu-Sheng; Coppens, Philip
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Journal issue: 18
• Pages of publication: 6566 - 6573
• a: 20.138 ± 0.003 Å
• b: 13.595 ± 0.002 Å
• c: 26.549 ± 0.003 Å
• α: 90°
• β: 95.316 ± 0.006°
• γ: 90°
• Cell volume: 7237.2 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 16 ± 2 K
• Number of distinct elements: 6
• 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: 0.0819
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.49594 Å
• Diffraction radiation type: monochromatic
• Duplicate of: 4104341
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No