Information card for entry 4114247

Structure parameters

• Common name: Zinc(II)octaethylporphyrin
• Formula: C36 H44 N4 Zn
• Calculated formula: C36 H44 N4 Zn
• SMILES: c12=Cc3c(c(c4=Cc5c(c(c6C=c7[n]8c(C=c(c(c1CC)CC)n2[Zn]8(n56)[n]34)c(c7CC)CC)CC)CC)CC)CC
• Title of publication: Crystal Environments Probed by EPR Spectroscopy. Variations in the EPR Spectra of CoII(octaethylporphyrin) Doped in Crystalline Diamagnetic Hosts and a Reassessment of the Electronic Structure of Four-Coordinate Cobalt(II)
• Authors of publication: Andrew Ozarowski; Hon Man Lee; Alan L. Balch
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 12606 - 12614
• a: 4.692 ± 0.004 Å
• b: 13.185 ± 0.01 Å
• c: 13.287 ± 0.01 Å
• α: 113.94 ± 0.03°
• β: 91.177 ± 0.015°
• γ: 92.157 ± 0.014°
• Cell volume: 750.2 ± 1 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No