Information card for entry 7115819

Structure parameters

• Formula: C50 H58 Cr2 N4 O4 S2
• Calculated formula: C50 H58 Cr2 N4 O4 S2
• SMILES: c12cccc(c3c(cccc3C)C)[n]1[Cr]134N(c5cccc(c6c(cccc6C)C)[n]5[Cr]54(N2c2c(cccc2C(C)C)C(C)C)[O]=S(O1)S(O5)=[O]3)c1c(cccc1C(C)C)C(C)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: 10.829 ± 0.0003 Å
• b: 19.623 ± 0.0005 Å
• c: 23.199 ± 0.0006 Å
• α: 90°
• β: 93.411 ± 0.002°
• γ: 90°
• Cell volume: 4921 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• 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: 0.0427
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No