Information card for entry 4116714

Structure parameters

• Formula: C96 H106 Mo4 N12
• Calculated formula: C96 H106 Mo4 N12
• SMILES: c1(ccc(C)cc1)[N]1=CN(c2ccc(C)cc2)[Mo]234[N](c5ccc(C)cc5)=CN(c5ccc(C)cc5)[Mo]14([H][Mo]145[N](c6ccc(C)cc6)=CN(c6ccc(C)cc6)[Mo]5([H]2)(N(c2ccc(C)cc2)C=[N]1c1ccc(C)cc1)N(c1ccc(C)cc1)C=[N]4c1ccc(C)cc1)N(c1ccc(C)cc1)C=[N]3c1ccc(C)cc1.CCCCCC
• Title of publication: Tetranuclear Complexes Containing Quadruply Bonded Dimolybdenum Units Joined by μ-Hydride Ions
• Authors of publication: F. Albert Cotton; Lee M. Daniels; Glenn T. Jordan; Chun Lin; Carlos A. Murillo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 3398 - 3401
• a: 16.051 ± 0.003 Å
• b: 17.43 ± 0.004 Å
• c: 17.284 ± 0.002 Å
• α: 90°
• β: 115.97 ± 0.01°
• γ: 90°
• Cell volume: 4347.3 ± 1.4 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0864
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections: 0.1578
• Weighted residual factors for significantly intense reflections: 0.1306
• Goodness-of-fit parameter for all reflections: 1.073
• Goodness-of-fit parameter for significantly intense reflections: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No