Information card for entry 7115820

Structure parameters

• Formula: C114 H132 Cr4 N8 O4
• Calculated formula: C114 H132 Cr4 N8 O4
• SMILES: c12cccc(c3c(cccc3C)C)[n]2[Cr]2345(N1c1c(cccc1C(C)C)C(C)C)O[Cr]13(N(c3[n]1c(c1c(C)cccc1C)ccc3)c1c(cccc1C(C)C)C(C)C)[O]2[Cr]1235(N(c5cccc(c6c(cccc6C)C)[n]15)c1c(cccc1C(C)C)C(C)C)O[Cr]13(N(c3[n]1c(c1c(C)cccc1C)ccc3)c1c(cccc1C(C)C)C(C)C)[O]42.c1cccc(c1)C.c1cccc(c1)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: 13.937 ± 0.0005 Å
• b: 15.257 ± 0.0006 Å
• c: 17.641 ± 0.0007 Å
• α: 87.921 ± 0.003°
• β: 70.039 ± 0.003°
• γ: 62.83 ± 0.003°
• Cell volume: 3104.5 ± 0.2 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: 0.1078
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 0.84
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No