Information card for entry 4333719

Structure parameters

• Common name: ZnClOTPP
• Chemical name: Chloro-(5,10,15,20-tetraphenyl-21-oxaporphyrinato)zinc(II)
• Formula: C44 H28 Cl N3 O Zn
• Calculated formula: C44 H28 Cl N3 O Zn
• SMILES: [Zn]123(Cl)[n]4c5=C(c6[o]1c(cc6)C(=c1[n]3c(C(=c3n2c(=C(c4cc5)c2ccccc2)cc3)c2ccccc2)cc1)c1ccccc1)c1ccccc1
• 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: 9.9737 ± 0.0003 Å
• b: 15.8831 ± 0.0005 Å
• c: 20.9518 ± 0.0005 Å
• α: 90°
• β: 90.539 ± 0.002°
• γ: 90°
• Cell volume: 3318.9 ± 0.16 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0772
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No