Information card for entry 4321870

Structure parameters

• Formula: C50 H64 B2 Cl12 Mo2 N14 O6
• Calculated formula: C50 H64 B2 Cl12 Mo2 N14 O6
• SMILES: [BH]12n3c(cc(C)[n]3[Mo]3([n]4c(C)cc(n14)C)(OCc1ccc(cc1)CO[Mo]14(N=O)([n]5c(C)cc(C)n5[BH](n5c(cc(C)[n]15)C)n1[n]4c(cc1C)C)OCc1ccc(cc1)CO3)(N=O)[n]1n2c(C)cc1C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• 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: 11.967 ± 0.003 Å
• b: 18.004 ± 0.002 Å
• c: 8.74 ± 0.002 Å
• α: 102.31 ± 0.01°
• β: 109.32 ± 0.01°
• γ: 82.08 ± 0.01°
• Cell volume: 1731.5 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for all reflections: 0.1699
• Weighted residual factors for significantly intense reflections: 0.1606
• Goodness-of-fit parameter for all reflections: 0.743
• Goodness-of-fit parameter for significantly intense reflections: 0.729
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No