Information card for entry 4116905

Structure parameters

• Formula: C60 H60 Cl4 Mo4 N8
• Calculated formula: C60 H60 Cl4 Mo4 N8
• SMILES: C1=[N](c2ccc(cc2)C)[Mo]234[N](=CN(c5ccc(cc5)C)[Mo]54(N1c1ccc(cc1)C)[Cl][Mo]14([N](=CN(c6ccc(cc6)C)[Mo]4(N(C=[N]1c1ccc(cc1)C)c1ccc(cc1)C)([Cl]2)[Cl]3)c1ccc(cc1)C)[Cl]5)c1ccc(C)cc1
• 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: 13.105 ± 0.004 Å
• b: 10.392 ± 0.002 Å
• c: 21.29 ± 0.007 Å
• α: 90°
• β: 95.73 ± 0.02°
• γ: 90°
• Cell volume: 2884.9 ± 1.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for all reflections: 0.0882
• Weighted residual factors for significantly intense reflections: 0.0803
• Goodness-of-fit parameter for all reflections: 1.042
• Goodness-of-fit parameter for significantly intense reflections: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No