Information card for entry 4080406

Structure parameters

• Formula: C55 H80 Al4 Cl2 Cr N4 O2
• Calculated formula: C48 H72 Al4 Cl2 Cr N4 O2
• SMILES: c12ccccc1N(c1c(cccc1)[N]12[Al]([Cl][Cr]21[N]1(c3ccccc3N([Al]([O]3CCCC3)(CC)CC)c3c1cccc3)[Al](CC)(CC)[Cl]2)(CC)CC)[Al]([O]1CCCC1)(CC)CC
• Title of publication: Heterometallic Aluminum‒Chromium Phenazine and Thiophenazine Complexes. Formation of a Tetranuclear Chromium(I) Sandwich Complex
• Authors of publication: Shuster, Vladimir; Gambarotta, Sandro; Nikiforov, Grigory B.; Budzelaar, Peter H. M.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 8
• Pages of publication: 2329
• a: 20.431 ± 0.008 Å
• b: 14.075 ± 0.006 Å
• c: 20.975 ± 0.009 Å
• α: 90°
• β: 91.185 ± 0.007°
• γ: 90°
• Cell volume: 6030 ± 4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0919
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1842
• Weighted residual factors for all reflections included in the refinement: 0.1972
• 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