Information card for entry 4116369

Structure parameters

• Chemical name: Co(OEP)(NO)
• Formula: C36 H44 Co N5 O
• Calculated formula: C36 H44 Co N5 O
• SMILES: [Co]123(n4c5=Cc6[n]3c(=Cc3n2c(C=c2[n]1c(C=c4c(c5CC)CC)c(c2CC)CC)c(c3CC)CC)c(c6CC)CC)N=O
• Title of publication: Solid-State NMR, Mössbauer, Crystallographic, and Density Functional Theory Investigation of Fe-O2 and Fe-O2 Analogue Metalloporphyrins and Metalloproteins
• Authors of publication: Nathalie Godbout; Lori K. Sanders; Renzo Salzmann; Robert H. Havlin; Mark Wojdelski; Eric Oldfield
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 3829 - 3844
• a: 10.4844 ± 0.0006 Å
• b: 10.6084 ± 0.0007 Å
• c: 14.0904 ± 0.0009 Å
• α: 79.758 ± 0.001°
• β: 89.398 ± 0.001°
• γ: 80.254 ± 0.001°
• Cell volume: 1519.63 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for all reflections: 0.0915
• Weighted residual factors for significantly intense reflections: 0.082
• Goodness-of-fit parameter for all reflections: 1.033
• Goodness-of-fit parameter for significantly intense reflections: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No