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Information card for entry 7101678
Preview
Coordinates | 7101678.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C69 H153 Mo12 N8 Na O78 P8 |
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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 Å3 |
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 |
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The link is: https://www.crystallography.net/7101678.html
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