Information card for entry 7111923

Structure parameters

• Formula: C82 H102 Cr2 N4 O3
• Calculated formula: C78 H92 Cr2 N4 O2
• SMILES: [Cr]12([N](=CC=[N]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[O]([Cr]1([N](=CC=[N]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[O]2=C(c1ccccc1)c1ccccc1)=C(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: 12.257 ± 0.004 Å
• b: 13.447 ± 0.004 Å
• c: 22.146 ± 0.007 Å
• α: 90.757 ± 0.006°
• β: 100.752 ± 0.005°
• γ: 97.594 ± 0.006°
• Cell volume: 3551.9 ± 1.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.2342
• Residual factor for significantly intense reflections: 0.0831
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No