Information card for entry 1573212

Structure parameters

• Chemical name: diaqua-(meso-tetraphenylporphyrinaluminium(III) chloride-2,4,6-collidine-dichloromethane (1:1:2)
• Formula: C54 H47 Al Cl5 N5 O2
• Calculated formula: C54 H47 Al Cl5 N5 O2
• SMILES: [Al]123([OH2])([OH2])n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccccc1)cc2)c1ccccc1)cc3)c1ccccc1)cc6)c1ccccc1.[Cl-].n1c(cc(cc1C)C)C.C(Cl)Cl.C(Cl)Cl
• 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: 13.4603 ± 0.0005 Å
• b: 14.4286 ± 0.0005 Å
• c: 14.836 ± 0.0005 Å
• α: 65.646 ± 0.001°
• β: 68.39 ± 0.001°
• γ: 83.657 ± 0.001°
• Cell volume: 2437.53 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0464
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No