Information card for entry 1519386

Structure parameters

• Formula: C39 H64 Cl5 Fe Mo N P2
• Calculated formula: C39 H64 Cl5 Fe Mo N P2
• SMILES: [Mo]12(Cl)(Cl)(Cl)[P](Cc3[n]2c(C[P]1(C(C)(C)C)C(C)(C)C)cc(c3)CC[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)(C(C)(C)C)C(C)(C)C.ClCCl.CCCCCC
• Title of publication: Nitrogen fixation catalyzed by ferrocene-substituted dinitrogen-bridged dimolybdenum‒dinitrogen complexes: unique behavior of ferrocene moiety as redox active site
• Authors of publication: Kuriyama, Shogo; Arashiba, Kazuya; Nakajima, Kazunari; Tanaka, Hiromasa; Yoshizawa, Kazunari; Nishibayashi, Yoshiaki
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 7
• Pages of publication: 3940
• a: 13.2456 ± 0.0006 Å
• b: 15.6143 ± 0.0006 Å
• c: 24.2272 ± 0.0012 Å
• α: 90.538 ± 0.0013°
• β: 102.695 ± 0.0014°
• γ: 112.964 ± 0.001°
• Cell volume: 4475.5 ± 0.3 ų
• Cell temperature: 198 K
• Ambient diffraction temperature: 198 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.1751
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No