Crystallography Open Database

Information card for entry 4064685

Preview

Coordinates	4064685.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 Cr O4
Calculated formula	C13 H14 Cr O4
SMILES	[Cr]12345(C#[O])(C#[O])(C#[O])[cH]6[c]2([cH]1[cH]5[cH]4[cH]36)CCOCC
Title of publication	Regioselective Addition of Various Heteronucleophiles to (Styrene)Cr(CO)3Complexes
Authors of publication	Otsuka, Maiko; Endo, Kohei; Shibata, Takanori
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	13
Pages of publication	3683
a	9.4358 ± 0.0006 Å
b	17.8429 ± 0.001 Å
c	7.4964 ± 0.0003 Å
α	90°
β	90.124 ± 0.001°
γ	90°
Cell volume	1262.11 ± 0.12 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.037
Weighted residual factors for all reflections included in the refinement	0.1579
Goodness-of-fit parameter for all reflections included in the refinement	1.233
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178540 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/46.	4064685.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4064685.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4064685.cif
33002	2012-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4064685 via cif-deposit CGI script.	4064685.cif