Crystallography Open Database

Information card for entry 4107222

Preview

Coordinates	4107222.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 Cr O3
Calculated formula	C16 H16 Cr O3
SMILES	[Cr]12345([c]6([cH]1[cH]2[cH]3[cH]4[cH]56)CC1C=CCCC1)(C#[O])(C#[O])C#[O]
Title of publication	Palladium-Catalyzed Allylic Substitution with (η6-Arene-CH2Z)Cr(CO)3-Based Nucleophiles
Authors of publication	Jiadi Zhang; Corneliu Stanciu; Beibei Wang; Mahmud M. Hussain; Chao-Shan Da; Patrick J. Carroll; Spencer D. Dreher; Patrick J. Walsh
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	20552 - 20560
a	5.999 ± 0.0005 Å
b	11.8071 ± 0.0009 Å
c	19.7318 ± 0.0015 Å
α	90°
β	92.184 ± 0.004°
γ	90°
Cell volume	1396.6 ± 0.19 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	4
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	0.0462
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.1014
Weighted residual factors for all reflections included in the refinement	0.1034
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
178818 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/72.	4107222.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4107222.cif
54874	2012-04-30	cif/ Adding structures of 4107222 via cif-deposit CGI script.	4107222.cif