Crystallography Open Database

Information card for entry 1506342

Preview

Coordinates	1506342.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H17 F6 N3 O3 P Re
Calculated formula	C22 H17 F6 N3 O3 P Re
SMILES	[Re]1([n]2ccccc2c2[n]1cccc2)(C#[O])(C#[O])(C#[O])C#[N]c1c(cccc1C)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Computational and Spectroscopic Studies of Re(I) Bipyridyl Complexes Containing 2,6-Dimethylphenylisocyanide (CNx) Ligand
Authors of publication	Stoyanov, Stanislav R.; Villegas, John M.; Cruz, Arvin J.; Lockyear, Loranelle L.; Reibenspies, Joseph H.; Rillema, D. Paul
Journal of publication	Journal of Chemical Theory and Computation
Year of publication	2005
Journal volume	1
Journal issue	1
Pages of publication	95
a	8.9203 ± 0.0018 Å
b	12.925 ± 0.003 Å
c	21.104 ± 0.004 Å
α	90°
β	90.521 ± 0.003°
γ	90°
Cell volume	2433.1 ± 0.9 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
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	0.0319
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.0748
Weighted residual factors for all reflections included in the refinement	0.0868
Goodness-of-fit parameter for all reflections included in the refinement	1.184
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506342.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506342.cif
50238	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506342 via cif-deposit CGI script.	1506342.cif