Crystallography Open Database

Information card for entry 4325170

Preview

Coordinates	4325170.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H36 Cl3 F6 N5 O P Re
Calculated formula	C40 H36 Cl3 F6 N5 O P Re
SMILES	[Re]1([n]2ccc(cc2c2[n]1ccc(c2)C(C)(C)C)C(C)(C)C)(C#[N]c1ccc(cc1)Cl)(C#[N]c1ccc(cc1)Cl)(C#[N]c1ccc(cc1)Cl)C#[O].[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	14.4834 ± 0.0004 Å
b	23.01 ± 0.0007 Å
c	14.6848 ± 0.0007 Å
α	90°
β	96.219 ± 0.003°
γ	90°
Cell volume	4865.1 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	8
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	0.0568
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1463
Weighted residual factors for all reflections included in the refinement	0.1497
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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.	4325170.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4325170.cif
43623	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4325170 via cif-deposit CGI script.	4325170.cif