Information card for entry 7111922

Structure parameters

• Formula: C67.5 H95 Cr2 N5 O0.5
• Calculated formula: C67.5 H95 Cr2 N5 O0.5
• SMILES: [Cr]123[Cr]([N](=CC=[N]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)([N](=CC=[N]2c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)N3C12CC3CC(C1)CC(C2)C3.c1ccccc1C.O1CCCC1
• 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: 13.946 ± 0.003 Å
• b: 21.212 ± 0.004 Å
• c: 22.202 ± 0.004 Å
• α: 70.368 ± 0.004°
• β: 87.412 ± 0.004°
• γ: 80.55 ± 0.004°
• Cell volume: 6102 ± 2 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: 0.2006
• Residual factor for significantly intense reflections: 0.0918
• Weighted residual factors for significantly intense reflections: 0.1651
• Weighted residual factors for all reflections included in the refinement: 0.2128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No