Information card for entry 4322831

Structure parameters

• Formula: C31 H38 B Mo N7 O S4
• Calculated formula: C31 H38 B Mo N7 O S4
• SMILES: [Mo]123(SCc4ccc(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: 16.193 ± 0.008 Å
• b: 12.878 ± 0.005 Å
• c: 16.62 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3466 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1133
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections: 0.1561
• Weighted residual factors for significantly intense reflections: 0.1286
• Goodness-of-fit parameter for all reflections: 0.995
• Goodness-of-fit parameter for significantly intense reflections: 0.972
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No