Information card for entry 4088492

Structure parameters

• Formula: C64 H80 Cl2 Mo2 N4 O2
• Calculated formula: C64 H80 Cl2 Mo2 N4 O2
• SMILES: c1(c(cccc1C(C)C)C(C)C)[N]1=CN(c2c(cccc2C(C)C)C(C)C)[Mo]2345(OC(c6ccccc6)=[O]3)=[C](c3ccccc3)=[Mo]15(N(c1c(cccc1C(C)C)C(C)C)C=[N]2c1c(cccc1C(C)C)C(C)C)([Cl]4)Cl
• Title of publication: Reductive Cleavage of Acyl Halides to Carboxylato Alkylidyne Complexes from Their Reactions with the Quintuply Bonded Dimolybdenum Amidinate
• Authors of publication: Harisomayajula, N. V. Satyachand; Chen, Han-Gung; Kuo, Ting-Shen; Tsai, Yi-Chou
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 10
• Pages of publication: 1534
• a: 13.103 ± 0.002 Å
• b: 14.08 ± 0.002 Å
• c: 19.976 ± 0.003 Å
• α: 84.099 ± 0.003°
• β: 80.683 ± 0.003°
• γ: 81.33 ± 0.003°
• Cell volume: 3583.6 ± 0.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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 all reflections: 0.0822
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1696
• Weighted residual factors for all reflections included in the refinement: 0.1824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No