Crystallography Open Database

Information card for entry 4325168

Preview

Coordinates	4325168.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H21 Br3 Cl3 F6 N5 O P Re
Calculated formula	C35 H21 Br3 Cl3 F6 N5 O P Re
SMILES	[Re]1([n]2c3c4[n]1cccc4ccc3ccc2)(C#[N]c1ccc(Br)cc1)(C#[N]c1ccc(Br)cc1)(C#[N]c1ccc(Br)cc1)C#[O].ClC(Cl)Cl.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Synthesis, Functionalization, Characterization, and Photophysical Study of Carbonyl-Containing Isocyano Rhenium(I) Diimine Complexes
Authors of publication	Apple Wai-Yi Cheung; Larry Tso-Lun Lo; Chi-Chiu Ko; Shek-Man Yiu
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	4798 - 4810
a	13.1665 ± 0.0002 Å
b	18.3381 ± 0.0003 Å
c	16.5999 ± 0.0003 Å
α	90°
β	94.5741 ± 0.0015°
γ	90°
Cell volume	3995.26 ± 0.12 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	9
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.038
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.0936
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179354 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/51.	4325168.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4325168.cif
43621	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4325168 via cif-deposit CGI script.	4325168.cif