Information card for entry 4116902

Structure parameters

• Formula: C96 H106 Mo4 N12 O2
• Calculated formula: C96 H104 Mo4 N12 O2
• SMILES: O1[Mo]234[N](=CN(c5ccc(cc5)C)[Mo]4(N(C=[N]2c2ccc(cc2)C)c2ccc(cc2)C)(N(C=[N]3c2ccc(cc2)C)c2ccc(cc2)C)O[Mo]234[N](=CN(c5ccc(cc5)C)[Mo]14(N(C=[N]2c1ccc(cc1)C)c1ccc(cc1)C)N(C=[N]3c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C.C(C)CCCC
• Title of publication: Compounds with Two Metal-Metal Multiple Bonds: New Ways of Making Doublets into Cyclic Quartets
• Authors of publication: F. Albert Cotton; Lee M. Daniels; Isabelle Guimet; Robert W. Henning; Glenn T. Jordan; Chun Lin; Carlos A. Murillo; Arthur J. Schultz
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 12531 - 12538
• a: 16.036 ± 0.004 Å
• b: 17.347 ± 0.002 Å
• c: 17.649 ± 0.004 Å
• α: 90°
• β: 115.02 ± 0.01°
• γ: 90°
• Cell volume: 4448.8 ± 1.6 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• 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: 0.0564
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections: 0.1298
• Weighted residual factors for significantly intense reflections: 0.1214
• Goodness-of-fit parameter for all reflections: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No