Information card for entry 4088498

Structure parameters

• Formula: C73 H95 Cl2 Mo2 N4 O3 P
• Calculated formula: C73 H95 Cl2 Mo2 N4 O3 P
• SMILES: c1(c(C(C)C)cccc1C(C)C)[N]1=CN(c2c(C(C)C)cccc2C(C)C)[Mo]234(=[C](c5ccccc5)=[Mo]514(N(C=[N]2c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C)([O]=P(c1ccccc1)(c1ccccc1)O5)[Cl]3)Cl.CCOCC
• 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: 13.1549 ± 0.0008 Å
• b: 25.2313 ± 0.0016 Å
• c: 21.0529 ± 0.0013 Å
• α: 90°
• β: 93.755 ± 0.002°
• γ: 90°
• Cell volume: 6972.8 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0993
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No