Information card for entry 4105726

Structure parameters

• Formula: C44 H54 Fe Mo N4 P4
• Calculated formula: C44 H54 Fe Mo N4 P4
• SMILES: [Mo]1([P]([c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[c]2([cH]7[cH]8[cH]9[cH]%102)[P]1(CC)CC)(CC)CC)([P](C)(c1ccccc1)c1ccccc1)([P](C)(c1ccccc1)c1ccccc1)([N]#N)[N]#N
• Title of publication: Molybdenum-Catalyzed Transformation of Molecular Dinitrogen into Silylamine: Experimental and DFT Study on the Remarkable Role of Ferrocenyldiphosphine Ligands
• Authors of publication: Hiromasa Tanaka; Akira Sasada; Tomohisa Kouno; Masahiro Yuki; Yoshihiro Miyake; Haruyuki Nakanishi; Yoshiaki Nishibayashi; Kazunari Yoshizawa
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 3498 - 3506
• a: 10.509 ± 0.0005 Å
• b: 19.7053 ± 0.0007 Å
• c: 20.8672 ± 0.0009 Å
• α: 90°
• β: 100.23 ± 0.0015°
• γ: 90°
• Cell volume: 4252.5 ± 0.3 ų
• Cell temperature: 173.1 K
• Ambient diffraction temperature: 173.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No