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Information card for entry 7014933
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Coordinates | 7014933.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | (Ca(ttfpz)2(dme)2) |
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Chemical name | [Ca(ttfpz)2(dme)2] |
Formula | C24 H28 Ca F6 N4 O4 S2 |
Calculated formula | C24 H28 Ca F6 N4 O4 S2 |
SMILES | [Ca]1234([O](C)CC[O]1C)([O](C)CC[O]2C)([n]1n3c(cc1c1sccc1)C(F)(F)F)[n]1n4c(cc1c1sccc1)C(F)(F)F |
Title of publication | Divalent metal complexes (Ca, Sr, Ba, Yb) of the unsymmetrical 3-(2'-thienyl)-5-(trifluoromethyl)pyrazolate ligand. |
Authors of publication | Deacon, Glen B.; Junk, Peter C.; Urbatsch, Aron |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2011 |
Journal volume | 40 |
Journal issue | 7 |
Pages of publication | 1601 - 1609 |
a | 7.7619 ± 0.0002 Å |
b | 18.993 ± 0.0006 Å |
c | 19.8639 ± 0.0007 Å |
α | 90° |
β | 99.619 ± 0.001° |
γ | 90° |
Cell volume | 2887.2 ± 0.16 Å3 |
Cell temperature | 123 ± 1 K |
Ambient diffraction temperature | 123 ± 1 K |
Number of distinct elements | 7 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.053 |
Residual factor for significantly intense reflections | 0.047 |
Weighted residual factors for significantly intense reflections | 0.1221 |
Weighted residual factors for all reflections included in the refinement | 0.127 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
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/7014933.html
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