Crystallography Open Database

Information card for entry 4312373

Preview

Coordinates	4312373.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	dimethyl selenone
Formula	C2 H6 O2 Se
Calculated formula	C2 H6 O2 Se
SMILES	C[Se](=O)(C)=O
Title of publication	The First Coordination Complexes of Selenones: A Structural Comparison with Complexes of Sulfones
Authors of publication	Evgeny V. Dikarev; Renee Y. Becker; Eric Block; Zhixing Shan; R. Curtis Haltiwanger; Marina A. Petrukhina
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	7098 - 7105
a	8.8118 ± 0.0009 Å
b	8.448 ± 0.0009 Å
c	6.9904 ± 0.0007 Å
α	90°
β	120.184 ± 0.002°
γ	90°
Cell volume	449.82 ± 0.08 Å³
Cell temperature	243 ± 2 K
Ambient diffraction temperature	243 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0158
Residual factor for significantly intense reflections	0.0154
Weighted residual factors for significantly intense reflections	0.042
Weighted residual factors for all reflections included in the refinement	0.0422
Goodness-of-fit parameter for all reflections included in the refinement	1.162
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
179162 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/23.	4312373.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 {}'	4312373.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4312373.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4312373.cif
5386	2011-01-04	../uploads/cif-deposit/cod/cif Adding structures of 4312373 via cif-deposit CGI script.	4312373.cif