Information card for entry 7045351

Structure parameters

• Formula: C60 H83 Mo19 N12 Na O55
• Calculated formula: C60 H60 Mo19 N12 Na O54.99
• SMILES: c1cccc[n]1[Mo]1234[O]56[Na]78[O]9%10[Mo]%11%12%13([n]%14ccccc%14)O[Mo]%14%159([n]9ccccc9)O[Mo]9%10([n]%10ccccc%10)(O%11)[O]%10[Mo]%11%16(=O)[O]%17[Mo]%10(O[Mo]%10%18(=O)O[Mo]%195([n]5ccccc5)(O1)O[Mo]6([n]1ccccc1)(O2)([O]%14[Mo]12(=O)[O]3[Mo]35(=O)[O]1[Mo]16([n]%14ccccc%14)([O]%147[Mo]7([n]%20ccccc%20)(O1)(O[Mo]%14([n]1ccccc1)(O6)(O5)O[Mo]15([n]6ccccc6)([O]68[Mo]%17(O[Mo]86([n]6ccccc6)(O1)O[Mo](=O)(O3)(O4)[O]8[Mo]([O]%10%19)(=O)=O)(O5)(O%18)[n]1ccccc1)[O]%167)[O]9%11)[O]%152)O%13)(=O)O%12.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: An unprecedented nanocage-like and heterometallic [MoO₄]-polyoxomolybdate hybrid.
• Authors of publication: Xu, Xian; Luo, Ben-Long; Wang, Lu-Lu; Xu, Li
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 10
• Pages of publication: 3218 - 3222
• a: 26.444 ± 0.003 Å
• b: 28.562 ± 0.003 Å
• c: 29.277 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 22113 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No