Information card for entry 1552047

Structure parameters

• Formula: C88 H56 Fe2 N9
• Calculated formula: C88 H56 Fe2 N9
• SMILES: c12=C(c3[n]4c(=C(c5n6c(C(=c7[n]8c(C(=c(cc1)n2[Fe]468=[N]=[Fe]124n6c8=C(c9[n]1c(=C(c1n2c(C(=c2[n]4c(C(=c6cc8)c4ccccc4)cc2)c2ccccc2)cc1)c1ccccc1)cc9)c1ccccc1)c1ccccc1)cc7)c1ccccc1)cc5)c1ccccc1)cc3)c1ccccc1
• Title of publication: An N-bridged high-valent diiron-oxo species on a porphyrin platform that can oxidize methane
• Authors of publication: Evgeny V. Kudrik; Pavel Afanasiev; Leonardo X. Alvarez; Patrick Dubourdeaux; Martin Clemancey; Jean-Marc Latour; Genevieve Blondin; Denis Bouchu; Florian Albrieux; Sergey E. Nefedov; Alexander B. Sorokin
• Journal of publication: Nature Chemistry
• Year of publication: 2012
• Journal volume: 4
• Pages of publication: 1024 - 1029
• a: 17.3865 ± 0.001 Å
• b: 25.0127 ± 0.0011 Å
• c: 15.0576 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6548.3 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 41
• Hermann-Mauguin space group symbol: A e a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No