Information card for entry 4323024

Structure parameters

• Formula: C63 H78 B3 Mo3 N21 O9
• Calculated formula: C63 H78 B3 Mo3 N21 O9
• SMILES: [Mo]123(Oc4ccc(O[Mo]56(Oc7ccc(O[Mo]89(Oc%10ccc(O1)cc%10)([n]1n(c(cc1C)C)[BH](n1[n]8c(C)cc1C)n1[n]9c(C)cc1C)N=O)cc7)([n]1n(c(cc1C)C)[BH](n1[n]5c(C)cc1C)n1[n]6c(C)cc1C)N=O)cc4)([n]1n(c(cc1C)C)[BH](n1[n]2c(C)cc1C)n1[n]3c(C)cc1C)N=O
• Title of publication: Bi-, Tri-, and Tetranuclear Metallomacrocycles Constructed by Metal-Directed Reactions Involving Resorcinol or Hydroquinone or by Addition of Octahedral Metal Centers to Tetrahexylcalix[4]resorcinarene: X-ray Crystal Structure of syn,syn-[Mo{HB(3,5-Me2C3HN2)3}(NO)(1,4-O2C6H4)]3
• Authors of publication: Ferida S. McQuillan; Timothy E. Berridge; Hongli Chen; Thomas A. Hamor; Christopher J. Jones
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 4959 - 4970
• a: 16.269 ± 0.01 Å
• b: 35.31 ± 0.03 Å
• c: 16.056 ± 0.01 Å
• α: 90°
• β: 97.59 ± 0.02°
• γ: 90°
• Cell volume: 9143 ± 11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Goodness-of-fit parameter for all reflections: 1.017
• Goodness-of-fit parameter for significantly intense reflections: 1.139
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No