Information card for entry 4076652

Structure parameters

• Formula: C34 H34 Cl Cr N4
• Calculated formula: C34 H34 Cl Cr N4
• SMILES: [Cr]12(Cl)(N(C(=CC(=[N]1c1ccccc1)C)C)c1ccccc1)[N](=C(C)C=C(N2c1ccccc1)C)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: 9.2361 ± 0.00002 Å
• b: 17.7197 ± 0.0002 Å
• c: 19.1786 ± 0.0003 Å
• α: 73.9512 ± 0.0006°
• β: 83.5156 ± 0.0002°
• γ: 82.8597 ± 0.0006°
• Cell volume: 2982.89 ± 0.06 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1185
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections: 0.2201
• Weighted residual factors for significantly intense reflections: 0.1749
• Goodness-of-fit parameter for all reflections: 1.004
• Goodness-of-fit parameter for significantly intense reflections: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No