Information card for entry 4322136

Structure parameters

• Formula: C56 H32 Cu F6 N4 P
• Calculated formula: C56 H32 Cu F6 N4 P
• SMILES: [Cu]12([n]3c(ccc4c3c3[n]1c(ccc3cc4)C#Cc1ccccc1)C#Cc1ccccc1)[n]1c(ccc3c1c1[n]2c(ccc1cc3)C#Cc1ccccc1)C#Cc1ccccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Effects of Sterics and Electronic Delocalization on the Photophysical, Structural, and Electrochemical Properties of 2,9-Disubstituted 1,10-Phenanthroline Copper(I) Complexes
• Authors of publication: Mark T. Miller; Peter K. Gantzel; Timothy B. Karpishin
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 3414 - 3422
• a: 13.327 ± 0.007 Å
• b: 14.114 ± 0.007 Å
• c: 15.175 ± 0.005 Å
• α: 87.23 ± 0.04°
• β: 66.48 ± 0.03°
• γ: 61.84 ± 0.04°
• Cell volume: 2273 ± 2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0678
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections: 0.1599
• Weighted residual factors for significantly intense reflections: 0.1445
• Goodness-of-fit parameter for all reflections: 1.021
• Goodness-of-fit parameter for significantly intense reflections: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No