Information card for entry 7013570

Structure parameters

• Common name: (Mo2(Danif)2(m-O2CC(CH3)2OC6H4OC(CH3)2CO2),C6H6
• Formula: C50 H52 Mo2 N4 O10
• Calculated formula: C50 H52 Mo2 N4 O10
• SMILES: [Mo]1234[Mo]5([O]=C(O2)C(Oc2cc(OC(C(=[O]1)O5)(C)C)ccc2)(C)C)(N(C=[N]3c1ccc(OC)cc1)c1ccc(cc1)OC)N(C=[N]4c1ccc(cc1)OC)c1ccc(cc1)OC.c1ccccc1
• Title of publication: A molecular loop with interstitial channels in a chiral environment: exploration of the chemistry of Mo24+ species with chiral and non-chiral dicarboxylate anions
• Authors of publication: Berry, John F.; Cotton, F. Albert; Ibragimov, Sergey A.; Murillo, Carlos A.; Wang, Xiaoping
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 22
• Pages of publication: 4297
• a: 16.837 ± 0.005 Å
• b: 16.094 ± 0.005 Å
• c: 19.036 ± 0.006 Å
• α: 90°
• β: 115.727 ± 0.005°
• γ: 90°
• Cell volume: 4647 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0457
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No