Crystallography Open Database

Information card for entry 7118068

Preview

Coordinates	7118068.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H33 Au N4
Calculated formula	C29 H33 Au N4
SMILES	c12c3c([Au]4(c5c(c(cnc1)[n]24)ccc(c5)C(C)(C)C)n1c(cc(C)n1)C)cc(cc3)C(C)(C)C
Title of publication	Synthesis and luminescence modulation of pyrazine-based gold(III) pincer complexes
Authors of publication	Julio Fernandez-Cestau; Benoit Bertrand; Maria Blaya; Garth A. Jones; Thomas J. Penfold; Manfred Bochmann
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	16629
a	10.4846 ± 0.0007 Å
b	21.4472 ± 0.0015 Å
c	11.2718 ± 0.0008 Å
α	90 ± 0.001°
β	94.619 ± 0.002°
γ	90 ± 0.001°
Cell volume	2526.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0295
Residual factor for significantly intense reflections	0.0247
Weighted residual factors for significantly intense reflections	0.0596
Weighted residual factors for all reflections included in the refinement	0.0622
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7118068.cif
170363	2015-11-17	cif/ Adding structures of 7118067, 7118068, 7118069, 7118070 via cif-deposit CGI script.	7118068.cif