Information card for entry 7111924

Structure parameters

• Formula: C52 H58 Cr N4
• Calculated formula: C52 H58 Cr N4
• SMILES: [Cr]12([N](=CC=[N]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)N([C@@H]([C@@H](N2c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Binding and activation of small molecules by a quintuply bonded chromium dimer
• Authors of publication: Jingmei Shen; Glenn P. A. Yap; Klaus H. Theopold
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 2579
• a: 10.213 ± 0.003 Å
• b: 23.838 ± 0.008 Å
• c: 18.28 ± 0.006 Å
• α: 90°
• β: 97.142 ± 0.006°
• γ: 90°
• Cell volume: 4416 ± 2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.3023
• Residual factor for significantly intense reflections: 0.0962
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No