Crystallography Open Database

Information card for entry 7053054

Preview

Coordinates	7053054.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H26 N3 O3 Re
Calculated formula	C39 H26 N3 O3 Re
SMILES	[Re]1([n]2ccc(cc2c2[n]1ccc(c2)C)C)(C#[O])(C#[O])(C#[O])C#Cc1ccc(N(c2ccc(cc2)C#C)c2ccc(cc2)C#C)cc1
Title of publication	Syntheses, photophysical, electroluminescence and computational studies of rhenium(i) diimine triarylamine-containing alkynyl complexes
Authors of publication	Chung, Wai-Kin; Wong, Keith Man-Chung; Lam, Wai Han; Zhu, Xiuling; Zhu, Nianyong; Kwok, Hoi-Sing; Yam, Vivian Wing-Wah
Journal of publication	New Journal of Chemistry
Year of publication	2013
Journal volume	37
Journal issue	6
Pages of publication	1753
a	15.543 ± 0.003 Å
b	12.047 ± 0.002 Å
c	18.937 ± 0.004 Å
α	90°
β	110.57 ± 0.03°
γ	90°
Cell volume	3319.8 ± 1.3 Å³
Cell temperature	301 ± 2 K
Ambient diffraction temperature	301 ± 2 K
Number of distinct elements	5
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	0.0535
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0763
Weighted residual factors for all reflections included in the refinement	0.0803
Goodness-of-fit parameter for all reflections included in the refinement	0.898
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7053054.cif
87069	2013-07-13	cif/ Adding structures of 7053053, 7053054, 7053055 via cif-deposit CGI script.	7053054.cif