Information card for entry 1519385

Structure parameters

• Formula: C39 H65 Cl3 Fe Mo N P2
• Calculated formula: C39 H51 Cl3 Fe Mo N P2
• SMILES: [Mo]12(Cl)(Cl)(Cl)[P](C(C)(C)C)(C(C)(C)C)Cc3[n]2c(cc(c3)[c]23[cH]4[Fe]56789%102([cH]4[cH]5[cH]36)[cH]2[cH]7[cH]8[cH]9[cH]%102)C[P]1(C(C)(C)C)C(C)(C)C.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: 21.9221 ± 0.001 Å
• b: 15.852 ± 0.0007 Å
• c: 14.007 ± 0.0006 Å
• α: 90°
• β: 121.631 ± 0.0009°
• γ: 90°
• Cell volume: 4144.4 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No