Crystallography Open Database

Information card for entry 7053053

Preview

Coordinates	7053053.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H54 N6 O7 Re2
Calculated formula	C78 H54 N6 O7 Re2
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	15.363 ± 0.003 Å
b	18.607 ± 0.004 Å
c	11.891 ± 0.002 Å
α	90°
β	102.51 ± 0.03°
γ	90°
Cell volume	3318.5 ± 1.2 Å³
Cell temperature	253 ± 2 K
Ambient diffraction temperature	253 ± 2 K
Number of distinct elements	5
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	0.0362
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0747
Weighted residual factors for all reflections included in the refinement	0.0766
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7053053.cif
87069	2013-07-13	cif/ Adding structures of 7053053, 7053054, 7053055 via cif-deposit CGI script.	7053053.cif