Information card for entry 4076651

Structure parameters

• Formula: C40 H39 Cr N4
• Calculated formula: C40 H39 Cr N4
• SMILES: [Cr]12([N](=C(C=C(N1c1ccccc1)C)C)c1ccccc1)(N(C(=CC(=[N]2c1ccccc1)C)C)c1ccccc1)c1ccccc1
• Title of publication: The (Ph)2nacnac Ligand in Organochromium Chemistry
• Authors of publication: MacAdams, Leonard A.; Kim, Woo-Kyu; Liable-Sands, Louise M.; Guzei, Ilia A.; Rheingold, Arnold L.; Theopold, Klaus H.
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 5
• Pages of publication: 952
• a: 9.6543 ± 0.0002 Å
• b: 17.6528 ± 0.0002 Å
• c: 20.0308 ± 0.0003 Å
• α: 90°
• β: 101.765 ± 0.0009°
• γ: 90°
• Cell volume: 3342.04 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.065
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for all reflections: 0.1513
• Weighted residual factors for significantly intense reflections: 0.144
• Goodness-of-fit parameter for all reflections: 1.088
• Goodness-of-fit parameter for significantly intense reflections: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No