Information card for entry 4333720

Structure parameters

• Formula: C45 H29 Cl4 Mn N3 O
• Calculated formula: C45 H29 Cl4 Mn N3 O
• Title of publication: Molecular Structure, UV/Vis Spectra, and Cyclic Voltammograms of Mn(II), Co(II), and Zn(II) 5,10,15,20-Tetraphenyl-21-oxaporphyrins
• Authors of publication: Silvio Stute; Linda Götzke; Dirk Meyer; Mohamed L. Merroun; Peter Rapta; Olga Kataeva; Wilhelm Seichter; Kerstin Gloe; Lothar Dunsch; Karsten Gloe
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 1515 - 1524
• a: 12.142 ± 0.002 Å
• b: 22.3 ± 0.001 Å
• c: 14.46 ± 0.003 Å
• α: 90°
• β: 102.65 ± 0.01°
• γ: 90°
• Cell volume: 3820.2 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.128
• Residual factor for significantly intense reflections: 0.0873
• Weighted residual factors for significantly intense reflections: 0.2314
• Weighted residual factors for all reflections included in the refinement: 0.2638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No