Information card for entry 1552048

Structure parameters

• Formula: C120 H96 Fe2 N9
• Calculated formula: C120 H96 Fe2 N9
• SMILES: c12=C(c3n4c(C(=c5[n]6c(C(=c7n8c(=C(c(cc1)[n]2[Fe]468=[N]=[Fe]124n6c8=C(c9[n]4c(=C(c4n2c(C(=c2[n]1c(C(=c6cc8)c1ccccc1)cc2)c1ccccc1)cc4)c1ccccc1)cc9)c1ccccc1)c1ccccc1)cc7)c1ccccc1)cc5)c1ccccc1)cc3)c1ccccc1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc(C)cc1
• 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: 18.928 ± 0.002 Å
• b: 18.409 ± 0.003 Å
• c: 27.12 ± 0.004 Å
• α: 90°
• β: 104.089 ± 0.001°
• γ: 90°
• Cell volume: 9166 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 0.901
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No