Information card for entry 7115818

Structure parameters

• Formula: C66 H74 Cr2 N4 O2
• Calculated formula: C66 H74 Cr2 N4 O2
• SMILES: N1(c2c(cccc2C(C)C)C(C)C)[Cr]234C(=O)[Cr]4(C2=O)(N(c2cccc(c4c(cccc4C)C)[n]32)c2c(cccc2C(C)C)C(C)C)[n]2c1cccc2c1c(cccc1C)C.c1c(cccc1)C.c1c(cccc1)C
• Title of publication: CO2 and SO2 activation by a Cr-Cr quintuple bond
• Authors of publication: Awal Noor; Sadaf Qayyum; Tobias Bauer; Stefan Schwarz; Birgit Weber; Rhett Kempe
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 13127
• a: 10.547 ± 0.005 Å
• b: 11.953 ± 0.005 Å
• c: 13.565 ± 0.005 Å
• α: 65.131 ± 0.005°
• β: 88.615 ± 0.005°
• γ: 67.984 ± 0.005°
• Cell volume: 1420.2 ± 1 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.1547
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 0.722
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No