Information card for entry 4309964

Structure parameters

• Common name: Porphyrazinealuminiumchloride
• Formula: C16 Al Cl N16 S4
• Calculated formula: C16 Al Cl N16 S4
• SMILES: [Al]123(Cl)n4c5=Nc6[n]2c(=Nc2n3c(c3c2nsn3)N=c2c3c(nsn3)c(N=c4c3c5nsn3)[n]12)c1nsnc61
• Title of publication: Tetrakis(thiadiazole)porphyrazines. 4. Direct Template Synthesis, Structure, General Physicochemical Behavior, and Redox Properties of AlIII, GaIII, and InIII Complexes
• Authors of publication: Maria Pia Donzello; Rita Agostinetto; Svetlana S. Ivanova; Masato Fujimori; Yosuke Suzuki; Hirofumi Yoshikawa; Jing Shen; Kunio Awaga; Claudio Ercolani; Karl M. Kadish; Pavel A. Stuzhin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 8539 - 8551
• a: 12.47 ± 0.014 Å
• b: 12.464 ± 0.013 Å
• c: 13.947 ± 0.012 Å
• α: 70.72 ± 0.03°
• β: 79.76 ± 0.03°
• γ: 90.06 ± 0.03°
• Cell volume: 2009 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1719
• Residual factor for significantly intense reflections: 0.1626
• Weighted residual factors for significantly intense reflections: 0.4681
• Weighted residual factors for all reflections included in the refinement: 0.4738
• Goodness-of-fit parameter for all reflections included in the refinement: 2.065
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No