Information card for entry 4114248

Structure parameters

• Common name: (dioxane)[Zn(OEP)]2
• Formula: C76 H96 N8 O2 Zn2
• Calculated formula: C76 H96 N8 O2 Zn2
• SMILES: c1(c2=Cc3c(c(c4=Cc5n6[Zn]7(n2c(=Cc2[n]7c(=Cc6c(c5CC)CC)c(c2CC)CC)c1CC)([n]34)[O]1CC[O](CC1)[Zn]123[n]4c5=Cc6n3c(C=c3[n]2c(C=c2c(c(c(=Cc4c(c5CC)CC)n12)CC)CC)c(c3CC)CC)c(c6CC)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: 14.9979 ± 0.0011 Å
• b: 9.7677 ± 0.0009 Å
• c: 22.9303 ± 0.0017 Å
• α: 90°
• β: 90.021 ± 0.003°
• γ: 90°
• Cell volume: 3359.2 ± 0.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• 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: 0.0609
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No