Information card for entry 7111921

Structure parameters

• Formula: C69 H94 Cr2 N6
• Calculated formula: C64 H82 Cr2 N6
• SMILES: C1C=[N](c2c(cccc2C(C)C)C(C)C)[Cr]23([N]=1c1c(cccc1C(C)C)C(C)C)N(c1ccccc1)[Cr]12([N](c2c(cccc2C(C)C)C(C)C)=C(C=[N]1c1c(cccc1C(C)C)C(C)C))N3c1ccccc1
• 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: 10.073 ± 0.002 Å
• b: 13.461 ± 0.003 Å
• c: 13.59 ± 0.003 Å
• α: 79.66 ± 0.03°
• β: 81.58 ± 0.03°
• γ: 80.96 ± 0.03°
• Cell volume: 1777 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0897
• Residual factor for significantly intense reflections: 0.0866
• Weighted residual factors for significantly intense reflections: 0.2346
• Weighted residual factors for all reflections included in the refinement: 0.2365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No