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Information card for entry 7219273
Preview
Coordinates | 7219273.cif |
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Original paper (by DOI) | HTML |
Formula | C40 H34 N4 O7 |
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Calculated formula | C40 H34 N4 O7 |
SMILES | O=C(O)c1cc(cc(c1)C(=O)[O-])C(=O)O.OC.[nH]1nc(c2ccccc2)cc1c1ccccc1.[nH]1[nH+]c(cc1c1ccccc1)c1ccccc1 |
Title of publication | Supramolecular assemblies of benzene-1,3,5-tricarboxylic acid and 3,5-substituted pyrazoles: formation and structural analysis |
Authors of publication | Singh, Udai P.; Tomar, Kapil; Kashyap, Sujata |
Journal of publication | CrystEngComm |
Year of publication | 2015 |
Journal volume | 17 |
Journal issue | 6 |
Pages of publication | 1421 |
a | 7.9394 ± 0.0017 Å |
b | 11.221 ± 0.002 Å |
c | 19.683 ± 0.004 Å |
α | 93.603 ± 0.008° |
β | 92.516 ± 0.007° |
γ | 95.843 ± 0.007° |
Cell volume | 1738.7 ± 0.6 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0747 |
Residual factor for significantly intense reflections | 0.0517 |
Weighted residual factors for significantly intense reflections | 0.1325 |
Weighted residual factors for all reflections included in the refinement | 0.1713 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.189 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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