Crystallography Open Database

Information card for entry 7111295

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Coordinates	7111295.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Tricarbonyl[eta6-1,2,3,4,4a,8a-1-tert.butyldimethylsilyloxy-2,3-diethyl-4-methoxynaphthalene]chromium(0)
Formula	C24 H32 Cr O5 Si
Calculated formula	C24 H32 Cr O5 Si
SMILES	[Cr]12345(C#[O])(C#[O])(C#[O])[c]6([c]1([c]2([c]3([c]14cccc[c]561)OC)CC)CC)O[Si](C)(C)C(C)(C)C
Title of publication	Controlled haptotropic rearrangements ‒ towards a stereospecific molecular switch based on chiral arene chromium complexes
Authors of publication	Jahr, Holger C.; Nieger, Martin; Heinz Dötz, Karl
Journal of publication	Chemical Communications
Year of publication	2003
Journal issue	23
Pages of publication	2866 - 2867
a	11.4329 ± 0.0003 Å
b	12.405 ± 0.0003 Å
c	18.1159 ± 0.0005 Å
α	90°
β	106.186 ± 0.001°
γ	90°
Cell volume	2467.45 ± 0.11 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0544
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0923
Weighted residual factors for all reflections included in the refinement	0.0974
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
180226 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/12.	7111295.cif
173443	2016-01-04	cif/ (antanas@kurmis) Updating bibliographies for multiple entries.	7111295.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7111295.cif
96409	2014-01-29	cif/ Adding structures of 7111295, 7111296, 7111297 via cif-deposit CGI script.	7111295.cif