Information card for entry 1573210

Structure parameters

• Chemical name: diaqua-(meso-tetraphenylporphyrinaluminium(III) chloride-dichloromethane-diethylether (1:1:2)
• Formula: C53 H54 Al Cl3 N4 O4
• Calculated formula: C53 H54 Al Cl3 N4 O4
• SMILES: [Al]123([OH2])([OH2])[n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4cc5)c1ccccc1)cc2)c1ccccc1)cc3)c1ccccc1)cc6)c1ccccc1.[Cl-].ClCCl.O(CC)CC.O(CC)CC
• Title of publication: Aluminium porphyrins catalyse the hydrogenation of CO₂ with H₂.
• Authors of publication: Kumar, Nitin; Gastelu, Gabriela; Zábranský, Martin; Kukla, Jaroslav; Uranga, Jorge G.; Hulla, Martin
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 48
• Pages of publication: 20573 - 20581
• a: 12.8578 ± 0.0004 Å
• b: 25.9009 ± 0.0017 Å
• c: 15.8434 ± 0.0006 Å
• α: 90°
• β: 113.448 ± 0.001°
• γ: 90°
• Cell volume: 4840.6 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0563
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No