Information card for entry 4313998

Structure parameters

• Formula: C61 H52 F8 Fe N4 O5
• Calculated formula: C49 H28 F8 Fe N4 O2
• SMILES: [Fe]123([O]4CCCC4)([n]4c5C(=c6n3c(=C(c3[n]2c(=C(c2n1c(C(=c4cc5)c1c(F)cccc1F)cc2)c1c(F)cccc1F)cc3)c1c(F)cccc1F)cc6)c1c(F)cccc1F)C#[O]
• Title of publication: Synthesis, Characterization, and Laser Flash Photolysis Reactivity of a Carbonmonoxy Heme Complex
• Authors of publication: David W. Thompson; Ryan M. Kretzer; Estelle L. Lebeau; Donald V. Scaltrito; Reza A. Ghiladi; Kin-Chung Lam; Arnold L. Rheingold; Kenneth D. Karlin; Gerald J. Meyer
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 5211 - 5218
• a: 11.7908 ± 0.0002 Å
• b: 20.4453 ± 0.0002 Å
• c: 39.9423 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9628.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1177
• Residual factor for significantly intense reflections: 0.0898
• Weighted residual factors for significantly intense reflections: 0.2356
• Weighted residual factors for all reflections included in the refinement: 0.255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.457
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No