Information card for entry 1519384

Structure parameters

• Formula: C72 H116 Mo2 N12 P4 Ru2
• Calculated formula: C72 H102 Mo2 N12 P4 Ru2
• SMILES: [Ru]12345678([c]9([cH]1[cH]2[cH]3[cH]49)c1cc2[n]3[Mo]([P](C(C)(C)C)(C(C)(C)C)C2)([P](Cc3c1)(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[cH]4[Ru]9%10%11%12%13%142([cH]4[cH]9[cH]3%10)[cH]2[cH]%14[cH]%13[cH]%12[cH]%112)C[P]1(C(C)(C)C)C(C)(C)C)([N]#N)[N]#N)[cH]1[cH]5[cH]6[cH]7[cH]81.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: 14.7212 ± 0.0003 Å
• b: 15.3604 ± 0.0003 Å
• c: 18.0121 ± 0.0004 Å
• α: 72.7582 ± 0.0007°
• β: 84.4816 ± 0.0007°
• γ: 81.1096 ± 0.0007°
• Cell volume: 3837.72 ± 0.14 ų
• Cell temperature: 198 K
• Ambient diffraction temperature: 198 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: 0.0424
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No