Information card for entry 4066364

Structure parameters

• Common name: Cr2(6sub2)
• Formula: C28 H36 Cl2 Cr2 N2 O2
• Calculated formula: C28 H36 Cl2 Cr2 N2 O2
• SMILES: C1([N]2=C(C(c3ccccc3[Cr]32[Cl][Cr]2([N]4C(COC=4C(c4ccccc24)(C)C)(C)C)[Cl]3)(C)C)OC1)(C)C
• Title of publication: Aryl−Oxazoline Chelates of First-Row Transition Metals: Structures of {κ-C,N-(o-C6H4)CMe2(COCH2CMe2N)}FeCl(py) and [(κ-C,N-(o-C6H4)CMe2(COCH2CMe2N)}Cr(μ-Cl)]2‡
• Authors of publication: Volpe, Emily C.; Manke, David R.; Bartholomew, Erika R.; Wolczanski, Peter T.; Lobkovsky, Emil B.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 24
• Pages of publication: 6642
• a: 6.9943 ± 0.001 Å
• b: 26.459 ± 0.004 Å
• c: 8.1697 ± 0.0011 Å
• α: 90°
• β: 104.974 ± 0.005°
• γ: 90°
• Cell volume: 1460.6 ± 0.4 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No