Crystallography Open Database

Information card for entry 4069715

Preview

Coordinates	4069715.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24.5 H32.5 B Cl1.5 N8 O4 P W
Calculated formula	C24.5 H32.5 B Cl1.5 N8 O4 P W
SMILES	[W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1=[CH]3[C@]2(OC)[C@@H]3[C@H]([C@H]1C=C2)C(=O)N(C3=O)C.[W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1=[CH]3[C@@]2(OC)[C@H]3[C@@H]([C@@H]1C=C2)C(=O)N(C3=O)C.ClC(Cl)Cl
Title of publication	Stereoelectronic Effects in Dihapto-Coordinated Complexes of TpW(NO)(PMe3) and Their Manifestation in Diels-Alder Cycloaddition of Arenes
Authors of publication	Salomon, Rebecca J.; Lis, Jr., Edward C.; Kasbekar, Monica U.; Bassett, Kimberley C.; Myers, William H.; Trindle, Carl O.; Sabat, Michal; Harman, W. Dean
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	16
Pages of publication	4724 - 4734
a	13.096 ± 0.001 Å
b	14.734 ± 0.001 Å
c	16.835 ± 0.001 Å
α	109.535 ± 0.002°
β	99.029 ± 0.001°
γ	92.124 ± 0.002°
Cell volume	3009.5 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1015
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.119
Weighted residual factors for all reflections included in the refinement	0.137
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4069715.cif
132285	2015-02-22	cif/4/06/ (antanas@koala.ibt.lt) Updating bibliography for CIFs 4069715, 4069716, 4069717, 4069718.	4069715.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 {}'	4069715.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069715.cif
40404	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069715 via cif-deposit CGI script.	4069715.cif