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Information card for entry 7205807
Preview
Coordinates | 7205807.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Formula | C120 H114 N16 O27 S6 |
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Calculated formula | C120 H114 N16 O27 S6 |
SMILES | S(=O)(=O)([O-])[O-].S(=O)(=O)(O)[O-].S(=O)(=O)(O)[O-].O.O.[nH]1[nH+]c(cc1c1ccccc1)c1ccccc1.[nH]1[nH+]c(cc1c1ccccc1)c1ccccc1.[nH]1[nH+]c(cc1c1ccccc1)c1ccccc1.[nH]1[nH+]c(cc1c1ccccc1)c1ccccc1 |
Title of publication | Anion directed supramolecular architecture of pyrazole based ionic salts |
Authors of publication | Singh, Udai P.; Kashyap, Sujata; Singh, Hari Ji; Butcher, Ray J. |
Journal of publication | CrystEngComm |
Year of publication | 2011 |
Journal volume | 13 |
Journal issue | 12 |
Pages of publication | 4110 |
a | 14.7258 ± 0.0007 Å |
b | 20.1708 ± 0.0008 Å |
c | 20.1033 ± 0.0007 Å |
α | 90° |
β | 104.689 ± 0.001° |
γ | 90° |
Cell volume | 5776.1 ± 0.4 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.1144 |
Residual factor for significantly intense reflections | 0.0588 |
Weighted residual factors for significantly intense reflections | 0.1041 |
Weighted residual factors for all reflections included in the refinement | 0.1235 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7205807.cif |
180389 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/58. |
7205807.cif |
120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205807.cif |
35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205807.cif |
21017 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7205804, 7205805, 7205806, 7205807, 7205808 via cif-deposit CGI script. |
7205807.cif |
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