Information card for entry 4116904

Structure parameters

• Formula: C66 H72 Cl4 Mo4 N8 O10
• Calculated formula: C66 H72 Cl4 Mo4 N8 O10
• SMILES: C1=[N](c2ccc(OC)cc2)[Mo]234[Cl][Mo]56([Cl]2)[N](=CN(c2ccc(OC)cc2)[Mo]26(N(C=[N]5c5ccc(OC)cc5)c5ccc(OC)cc5)[Cl][Mo]4(N(C=[N]3c3ccc(OC)cc3)c3ccc(OC)cc3)(N1c1ccc(OC)cc1)[Cl]2)c1ccc(OC)cc1.CC(=O)C.CC(=O)C
• 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: 11.867 ± 0.002 Å
• b: 12.354 ± 0.002 Å
• c: 23.776 ± 0.008 Å
• α: 90°
• β: 95.99 ± 0.02°
• γ: 90°
• Cell volume: 3466.6 ± 1.4 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• 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: 0.0461
• Weighted residual factors for all reflections: 0.1173
• Weighted residual factors for significantly intense reflections: 0.1054
• Goodness-of-fit parameter for all reflections: 1.166
• Goodness-of-fit parameter for significantly intense reflections: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No