Crystallography Open Database

Information card for entry 4075445

Preview

Coordinates	4075445.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H29 Cr N O8 Se
Calculated formula	C33 H29 Cr N O8 Se
SMILES	[Cr](=C(OCC)C1=C(N2[C@]3(OCC2)C(C(=[Se])OCC)=C([C@@]3(C1)C)c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])(C#[O])C#[O].[Cr](=C(OCC)C1=C(N2[C@@]3(OCC2)C(C(=[Se])OCC)=C([C@]3(C1)C)c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Efficient Demetalation of Fischer Alkoxy- and Amino-Biscarbene Complexes of Chromium via CO-Promoted Sulfuration and Selenylation
Authors of publication	Zheng, Zhaoyan; Chen, Jinzhu; Luo, Ning; Yu, Zhengkun; Han, Xiuwen
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	22
Pages of publication	5301 - 5310
a	11.045 ± 0.004 Å
b	23.888 ± 0.01 Å
c	12.305 ± 0.005 Å
α	90°
β	107.215 ± 0.009°
γ	90°
Cell volume	3101 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.2042
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.0674
Weighted residual factors for all reflections included in the refinement	0.1129
Goodness-of-fit parameter for all reflections included in the refinement	0.844
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178643 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/54.	4075445.cif
132589	2015-03-02	cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name .cif \| xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s\'(\d\.\d)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion).	4075445.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075445.cif
49248	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075445, 4075446, 4075447, 4075448 via cif-deposit CGI script.	4075445.cif