Information card for entry 7127349

Structure parameters

• Formula: C40 H36 Cl Cr N4 O5
• Calculated formula: C40 H36 Cl Cr N4 O5
• SMILES: [Cr]1234(Oc5ccc6cccc7ccc(=[N]1Cc1[n]2cccc1)c5c67)Oc1ccc2cccc5ccc(=[N]3Cc3[n]4cccc3)c1c25.[Cl-].OC.O.OC
• Title of publication: Designing a Cr-catalyst bearing redox non-innocent phenalenyl-based ligand towards hydrosilylative CO₂ functionalization.
• Authors of publication: Chakraborty, Soumi; Das, Arpan; Ahmed, Jasimuddin; Barman, Sayani; Mandal, Swadhin K.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 89
• Pages of publication: 13788 - 13791
• a: 9.8879 ± 0.0007 Å
• b: 16.9397 ± 0.001 Å
• c: 20.5976 ± 0.0014 Å
• α: 83.383 ± 0.005°
• β: 76.246 ± 0.006°
• γ: 89.429 ± 0.005°
• Cell volume: 3328.3 ± 0.4 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1123
• Residual factor for significantly intense reflections: 0.1025
• Weighted residual factors for significantly intense reflections: 0.2616
• Weighted residual factors for all reflections included in the refinement: 0.2673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No