Information card for entry 4076650

Structure parameters

• Formula: C44 H56 Cl2 Cr2 N4 O2
• Calculated formula: C44 H56 Cl2 Cr2 N4 O2
• SMILES: CC1=CC(C)=[N]([Cr]2(N1c1ccccc1)([O]1CCCC1)(C)[Cl][Cr]1(N(C(=CC(C)=[N]1c1ccccc1)C)c1ccccc1)([O]1CCCC1)(C)[Cl]2)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: 12.1282 ± 0.0003 Å
• b: 14.2684 ± 0.0003 Å
• c: 12.8048 ± 0.0003 Å
• α: 90°
• β: 90.3352 ± 0.0004°
• γ: 90°
• Cell volume: 2215.83 ± 0.09 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for all reflections: 0.1415
• Weighted residual factors for significantly intense reflections: 0.1326
• Goodness-of-fit parameter for all reflections: 1.036
• Goodness-of-fit parameter for significantly intense reflections: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No