Information card for entry 4333053

Structure parameters

• Common name: [Fe(OEP)(CO)]
• Formula: C37 H44 Fe N4 O
• Calculated formula: C37 H44 Fe N4 O
• SMILES: [Fe]123([n]4c5=Cc6n3c(C=c3[n]2c(C=c2n1c(=Cc4c(c5CC)CC)c(c2CC)CC)c(c3CC)CC)c(c6CC)CC)C#[O]
• Title of publication: Coordination of Diatomic Ligands to Heme: Simply CO
• Authors of publication: Silvernail, Nathan J.; Noll, Bruce C.; Schulz, Charles E.; Scheidt, W. Robert
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 18
• Pages of publication: 7050 - 7052
• a: 10.44 ± 0.002 Å
• b: 10.54 ± 0.002 Å
• c: 15.47 ± 0.003 Å
• α: 109.85 ± 0.03°
• β: 100.43 ± 0.03°
• γ: 98.65 ± 0.03°
• Cell volume: 1532.8 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0308
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No