Information card for entry 4321871

Structure parameters

• Formula: C48 H64 B2 Cl4 Mo2 N14 O6
• Calculated formula: C48 H64 B2 Cl4 Mo2 N14 O6
• SMILES: [Mo]123(OCc4ccc(CO[Mo]56(OCc7ccc(CO1)cc7)(N=O)[n]1n(c(cc1C)C)[BH](n1[n]5c(C)cc1C)n1[n]6c(cc1C)C)cc4)(N=O)[n]1n(c(cc1C)C)[BH](n1[n]2c(C)cc1C)n1[n]3c(cc1C)C.ClCCl.ClCCl
• Title of publication: Stereoselectivity in the Formation of Metallomacrocycles from [Mo(NO){HB(3,5-Me2C3HN2)3}I2] and Ditopic Proligands: The X-ray Crystal Structures of anti-[[Mo(NO){HB(3,5-Me2C3HN2)3}{1,4-(OCH2)2C6H4}]2.4CHCl3, syn-[Mo(NO){HB(3,5-Me2C3HN2)3}{1,4-(OCH2)2C6H4}]2.2CH2Cl2, and anti-[Mo(NO){HB(3,5-Me2C3HN2)3}{(4-OC6H4)2CH2}]2.2CHCl3.CH2Cl2
• Authors of publication: Ferida S. McQuillan; Hongli Chen; Thomas A. Hamor; Christopher J. Jones; Helen A. Jones; R. Peter Sidebotham
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 1555 - 1562
• a: 16.576 ± 0.003 Å
• b: 20.844 ± 0.002 Å
• c: 17.024 ± 0.002 Å
• α: 90°
• β: 94.87 ± 0.02°
• γ: 90°
• Cell volume: 5860.7 ± 1.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1401
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections: 0.1115
• Weighted residual factors for significantly intense reflections: 0.0925
• Goodness-of-fit parameter for all reflections: 1.073
• Goodness-of-fit parameter for significantly intense reflections: 1.059
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No