Information card for entry 4331896

Structure parameters

• Formula: C60 H60 Al N4 O4
• Calculated formula: C52 H44 Al N4 O2
• SMILES: [O]1([Al]234(n5c6=C(c7ccc(=C(c8ccc(C(=c9ccc(C(=c5cc6)c5ccccc5)[n]39)c3ccccc3)n28)c2ccccc2)[n]47)c2ccccc2)[O]2CCCC2)CCCC1
• Title of publication: Aluminum Tetraphenylporphyrin and Aluminum Phthalocyanine Neutral Radicals
• Authors of publication: Cissell, Julie A.; Vaid, Thomas P.; Rheingold, Arnold L.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 6
• Pages of publication: 2367 - 2369
• a: 10.0334 ± 0.0019 Å
• b: 11.262 ± 0.002 Å
• c: 11.698 ± 0.002 Å
• α: 99.211 ± 0.003°
• β: 105.117 ± 0.003°
• γ: 99.864 ± 0.003°
• Cell volume: 1227.7 ± 0.4 ų
• Cell temperature: 218 ± 2 K
• Ambient diffraction temperature: 218 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1712
• Weighted residual factors for all reflections included in the refinement: 0.181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No