Information card for entry 4322832

Structure parameters

• Formula: C39 H46 B Mo N7 O S6
• Calculated formula: C39 H46 B Mo N7 O S6
• SMILES: [Mo]123(SCc4ccc(cc4)CSSCc4ccc(cc4)CSSCc4ccc(cc4)CS1)(N=O)[n]1n(c(cc1C)C)[BH](n1[n]2c(C)cc1C)n1[n]3c(C)cc1C
• Title of publication: Mono-, Bi-, and Trinuclear Metallocyclophanes Formed in Reactions between [Mo(NO){HB(3,5-Me2C3HN2)3}I2] and Xylenedithiols. The X-ray Crystal Structures of [Mo(NO){HB(3,5-Me2C3HN2)3}{1,4-(SCH2)2C6H4}n] (n= 2, 3)
• Authors of publication: Helen A. Hinton; Hongli Chen; Thomas A. Hamor; Christopher J. Jones; Ferida S. McQuillan; Malcolm S. Tolley
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 2933 - 2942
• a: 19.14 ± 0.005 Å
• b: 10.708 ± 0.003 Å
• c: 22.072 ± 0.005 Å
• α: 90°
• β: 100.73 ± 0.02°
• γ: 90°
• Cell volume: 4445 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0906
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for all reflections: 0.1169
• Weighted residual factors for significantly intense reflections: 0.0976
• Goodness-of-fit parameter for all reflections: 1.106
• Goodness-of-fit parameter for significantly intense reflections: 1.044
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No