Information card for entry 4114249

Structure parameters

• Common name: Zn(OEP)(py)2
• Formula: C46 H54 N6 Zn
• Calculated formula: C46 H54 N6 Zn
• SMILES: c12=Cc3c(c(c4=Cc5c(c(c6n5[Zn]5(n2c(=Cc2c(c(c(=C6)[n]52)CC)CC)c(c1CC)CC)([n]1ccccc1)([n]34)[n]1ccccc1)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: 9.8564 ± 0.0009 Å
• b: 10.3391 ± 0.001 Å
• c: 10.4252 ± 0.0011 Å
• α: 98.97 ± 0.005°
• β: 90.724 ± 0.004°
• γ: 114.565 ± 0.005°
• Cell volume: 950.87 ± 0.17 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: 0.0437
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No