Information card for entry 4104985

Structure parameters

• Formula: C62 H78 Mo2 N4
• Calculated formula: C62 H78 Mo2 N4
• SMILES: [Mo]12=[Mo]([N](=C(N1c1c(cccc1C(C)C)C(C)C)c1ccccc1)c1c(cccc1C(C)C)C(C)C)N(C(=[N]2c1c(cccc1C(C)C)C(C)C)c1ccccc1)c1c(cccc1C(C)C)C(C)C
• 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: 22.5252 ± 0.0003 Å
• b: 10.3225 ± 0.0001 Å
• c: 27.1465 ± 0.0004 Å
• α: 90°
• β: 111.849 ± 0.0005°
• γ: 90°
• Cell volume: 5858.62 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0483
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No