Information card for entry 7111920

Structure parameters

• Formula: C52 H72 Cr2 N4 S2
• Calculated formula: C52 H72 Cr2 N4 S2
• SMILES: [Cr]123[Cr](SS1)(N(C=CN2c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)N(C=CN3c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• 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: 13.703 ± 0.005 Å
• b: 19.311 ± 0.007 Å
• c: 19.558 ± 0.007 Å
• α: 90°
• β: 99.039 ± 0.006°
• γ: 90°
• Cell volume: 5111 ± 3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.0772
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No