Information card for entry 4104987

Structure parameters

• Formula: C70 H98 Cl3 Li Mo2 N4 O2
• Calculated formula: C70 H98 Cl3 Li Mo2 N4 O2
• SMILES: c1(c(C(C)C)cccc1C(C)C)N1C(c2ccccc2)=[N](c2c(C(C)C)cccc2C(C)C)[Mo]234[Cl][Mo]13([Cl][Li]([Cl]2)[O](CC)CC)[N](=C(c1ccccc1)N4c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C.CCOCC
• Title of publication: Journey from Mo-Mo Quadruple Bonds to Quintuple Bonds
• Authors of publication: Yi-Chou Tsai; Hong-Zhang Chen; Chie-Chieh Chang; Jen-Shiang K. Yu; Gene-Hsiang Lee; Yu Wang; Ting-Shen Kuo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 12534 - 12535
• a: 13.0147 ± 0.0015 Å
• b: 14.9375 ± 0.0017 Å
• c: 19.169 ± 0.002 Å
• α: 70.483 ± 0.003°
• β: 83.999 ± 0.003°
• γ: 88.553 ± 0.002°
• Cell volume: 3493 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1244
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.1573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No