Information card for entry 7010188

Structure parameters

• Formula: C48 H64 B2 Cl4 Mo2 N14 O6
• Calculated formula: C48 H64 B2 Cl4 Mo2 N14 O6
• SMILES: [Mo]123(Oc4ccc(cc4)CCO[Mo]45(Oc6ccc(cc6)CCO1)([n]1n(c(cc1C)C)[BH](n1[n]4c(C)cc1C)n1[n]5c(C)cc1C)N=O)([n]1n(c(cc1C)C)[BH](n1[n]2c(C)cc1C)n1[n]3c(C)cc1C)N=O.ClCCl.ClCCl
• Title of publication: The syntheses of metallomacrocycles containing unsymmetrical bridging ligands and the crystal structures of DL-[Mo{HB(3,5-Me2C3HN2)3}(NO)(OC6H4CH2CH2O-4)]2·2CH2Cl2 and DL-[W{HB(3,5-Me2C3HN2)3}(NO)(OC6H3NO2-4-CH2CH2O-3)]2· CH2Cl2 †
• Authors of publication: Berridge, Timothy E.; Barton, Matthew T.; Hamor, Thomas A.; Jones, Christopher J.; McQuillan, Ferida S.; Paxton, Keith; Rowley, Natalie M.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 24
• Pages of publication: 4645
• a: 14.73 ± 0.003 Å
• b: 17.167 ± 0.003 Å
• c: 24.701 ± 0.005 Å
• α: 90°
• β: 106.55 ± 0.02°
• γ: 90°
• Cell volume: 5987 ± 2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1386
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for significantly intense reflections: 1.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No