Information card for entry 4071709

Structure parameters

• Formula: C38 H58 F6 Fe2 N2 O6 P4 S2 W
• Calculated formula: C38 H53 F6 Fe2 N2 O6 P4 S2 W
• SMILES: [W]12([P]([c]34[Fe]56789%10%11([cH]3[cH]5[cH]6[cH]47)[c]3([P]1(CC)CC)[cH]8[cH]9[cH]%10[cH]%113)(CC)CC)([P]([c]13[Fe]456789%10([cH]1[cH]4[cH]5[cH]36)[c]1([P]2(CC)CC)[cH]7[cH]8[cH]9[cH]%101)(CC)CC)(OS(=O)(=O)C(F)(F)F)=NN.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Synthesis and Reactivity of Tungsten− and Molybdenum−Dinitrogen Complexes Bearing Ferrocenyldiphosphines toward Protonolysis
• Authors of publication: Yuki, Masahiro; Miyake, Yoshihiro; Nishibayashi, Yoshiaki; Wakiji, Issei; Hidai, Masanobu
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 15
• Pages of publication: 3947
• a: 16.9906 ± 0.0005 Å
• b: 14.3654 ± 0.0003 Å
• c: 19.478 ± 0.0005 Å
• α: 90°
• β: 105.022 ± 0.0006°
• γ: 90°
• Cell volume: 4591.7 ± 0.2 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No