Crystallography Open Database

Information card for entry 4084697

Preview

Coordinates	4084697.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H44 Cl N4 O4 Re S2
Calculated formula	C53 H44 Cl N4 O4 Re S2
SMILES	[Re]1(C#[O])(C#[O])(C#[O])(Cl)[n]2c(c(c3cc4c(cc3)n(c3c4cccc3)c3ccccc3)sc2c2[n]1c(c(c1ccc3c(c1)c1c(cccc1)n3c1ccccc1)s2)CCCC)CCCC.O
Title of publication	Tuning the Spectroscopic, Electrochemical, and Single-Crystal Conductance Properties of a Series of Rhenium-Containing Bithiazoles with Different Donor/Acceptor Hybrids
Authors of publication	Tao, Tao; Qian, Hui-Fen; Huang, Wei; You, Xiao-Zeng
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	19
Pages of publication	5120
a	10.7973 ± 0.0015 Å
b	15.792 ± 0.002 Å
c	16.329 ± 0.002 Å
α	105.68 ± 0.002°
β	106.247 ± 0.001°
γ	97.809 ± 0.002°
Cell volume	2505.3 ± 0.6 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0798
Residual factor for significantly intense reflections	0.0652
Weighted residual factors for significantly intense reflections	0.1718
Weighted residual factors for all reflections included in the refinement	0.18
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
178735 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/46.	4084697.cif
126789	2014-11-11	cif/ Adding structures of 4084691, 4084692, 4084693, 4084694, 4084695, 4084696, 4084697 via cif-deposit CGI script.	4084697.cif