Information card for entry 7101678

Structure parameters

• Formula: C69 H153 Mo12 N8 Na O78 P8
• Calculated formula: C69 H110 Mo12 N8 Na O77.2 P8
• SMILES: [Mo]1234([O]5[Na]678([O]9[Mo]%10%11%12([O]%13P%14(=O)[O]%15[Mo]%169(=O)(O%12)O[Mo]9%15(=O)(O[Mo]%12%15([O]%14[Mo]%14(=O)(O%12)(O[Mo]%13(=O)(OP(=O)(O%10)[O-])(O%11)[O]7%14)OP(=O)(O%15)[O-])([O]69)=O)OP(O%16)(=O)[O-])=O)[O]6[Mo]79%10([O]%11P([O]1[Mo]1([O]8[Mo]%11(=O)(OP(=O)(O7)[O-])(O9)O1)(=O)(O2)OP(O3)(=O)[O-])([O]1[Mo]25(OP(=O)(O[Mo]61(=O)(O2)O%10)[O-])(O4)=O)=O)=O)=O.[NH+]12CCCC[C@@H]2[C@H]2C[C@@H](C1)[C@@H]1CCCC[NH+]1C2.[NH+]12CCCC[C@@H]1[C@H]1C[C@@H](C2)[C@H]2[NH+](C1)CCCC2.[NH+]12CCCC[C@@H]1[C@H]1C[C@@H](C2)[C@H]2[NH+](C1)CCCC2.C1CCC[C@@H]2[C@@H]3C[NH+]4[C@@H](CCC[CH2]4)[C@H](C[NH+]12)C3.C(=O)(c1cc(cc(c1)C(=O)[O-])C(=O)[O-])[O-].O.O.O.O.O.O.O.O.O
• Title of publication: Engineering porosity in a chiral heteropolyoxometalate-based framework: the supramolecular effect of benzenetricarboxylic acid.
• Authors of publication: Streb, Carsten; Long, De-Liang; Cronin, Leroy
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 5
• Pages of publication: 471 - 473
• a: 14.5405 ± 0.0003 Å
• b: 25.0846 ± 0.0003 Å
• c: 38.3524 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13988.8 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0992
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections included in the refinement: 0.1652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No