Information card for entry 1570769

Structure parameters

• Chemical name: copper tetraisopropylporphyrin dichloromethane solvate
• Formula: C130 H148 Cl4 Cu4 N16
• Calculated formula: C130 H148 Cl4 Cu4 N16
• Title of publication: Determining the key vibrations for spin relaxation in ruffled Cu(ii) porphyrins <i>via</i> resonance Raman spectroscopy.
• Authors of publication: Kazmierczak, Nathanael P.; Lopez, Nathan E.; Luedecke, Kaitlin M.; Hadt, Ryan G.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 7
• Pages of publication: 2380 - 2390
• a: 10.8836 ± 0.0004 Å
• b: 10.8836 ± 0.0004 Å
• c: 47.541 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5631.4 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 80
• Hermann-Mauguin space group symbol: I 41
• Hall space group symbol: I 4bw
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No