Information card for entry 4086595

Structure parameters

• Formula: C48 H31 Cl4 Co N4 O
• Calculated formula: C48 H24 Cl4 Co N4 O
• SMILES: [Co]123(n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccc(Cl)cc1)cc2)c1ccc(Cl)cc1)cc3)c1ccc(Cl)cc1)cc6)c1ccc(Cl)cc1)C(=O)C(C)C
• Title of publication: Visible Light Photocatalysis of Carbon‒Carbon σ-Bond Anaerobic Oxidation of Ketones with Water by Cobalt(II) Porphyrins
• Authors of publication: Lee, Siu Yin; Fung, Hong Sang; Feng, Shiyu; Chan, Kin Shing
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 15
• Pages of publication: 2480
• a: 13.419 ± 0.002 Å
• b: 13.549 ± 0.002 Å
• c: 16.161 ± 0.002 Å
• α: 86.518 ± 0.003°
• β: 68.511 ± 0.003°
• γ: 60.584 ± 0.003°
• Cell volume: 2355.7 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0848
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1621
• Weighted residual factors for all reflections included in the refinement: 0.1795
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No