Information card for entry 1519383

Structure parameters

• Formula: C72 H116 Fe2 Mo2 N12 P4
• Calculated formula: C72 H102 Fe2 Mo2 N12 P4
• SMILES: [Mo]12([P](C(C)(C)C)(C(C)(C)C)Cc3[n]2c(cc(c3)[c]23[cH]4[Fe]56789%102([cH]2[cH]5[cH]6[cH]7[cH]82)[cH]3[cH]9[cH]4%10)C[P]1(C(C)(C)C)C(C)(C)C)([N]#N)([N]#N)[N]#[N][Mo]12([P](C(C)(C)C)(C(C)(C)C)Cc3[n]2c(cc(c3)[c]23[Fe]456789%10([cH]2[cH]%10[cH]9[cH]38)[cH]2[cH]4[cH]5[cH]6[cH]72)C[P]1(C(C)(C)C)C(C)(C)C)([N]#N)[N]#N.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: 14.749 ± 0.003 Å
• b: 15.266 ± 0.003 Å
• c: 18.081 ± 0.004 Å
• α: 72.467 ± 0.005°
• β: 83.794 ± 0.004°
• γ: 81.014 ± 0.004°
• Cell volume: 3826.2 ± 1.4 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No