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Information card for entry 4334022
Preview
Coordinates | 4334022.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C48 H61 Cl4 Cr N2 P2 |
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Calculated formula | C48 H61 Cl4 Cr N2 P2 |
SMILES | Cl[Cr]1(Cl)(Cl)(Cl)[P](c2ccccc2)(c2ccccc2)N([P]1(c1ccccc1)c1ccccc1)CCCCC.[NH3+]CCCCC.Cc1ccccc1.Cc1ccccc1 |
Title of publication | Ethylene Tri- and Tetramerization: a Steric Parameter Selectivity Switch from X-ray Crystallography and Computational Analysis |
Authors of publication | Nicoline Cloete; Hendrik G. Visser; Ilana Engelbrecht; Matthew J. Overett; William F. Gabrielli; Andreas Roodt |
Journal of publication | Inorganic Chemistry |
Year of publication | 2013 |
Journal volume | 52 |
Pages of publication | 2268 - 2270 |
a | 12.791 ± 0.003 Å |
b | 13.683 ± 0.002 Å |
c | 14.921 ± 0.003 Å |
α | 94.22 ± 0.02° |
β | 115.03 ± 0.03° |
γ | 90.77 ± 0.03° |
Cell volume | 2356.9 ± 1 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0746 |
Residual factor for significantly intense reflections | 0.0446 |
Weighted residual factors for all reflections included in the refinement | 0.115 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
179443 (current) | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/40. |
4334022.cif |
99832 | 2014-02-03 | cif/ Adding structures of 4334022 via cif-deposit CGI script. |
4334022.cif |
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Users of the data should acknowledge the original authors of the
structural data.