Crystallography Open Database

Information card for entry 4078698

Preview

Coordinates	4078698.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H22 Au Br N6
Calculated formula	C21 H22 Au Br N6
SMILES	[Au](Br)=C1N(C=CN1c1nnc(n2nc(cc2C)C)cc1)c1c(cc(cc1C)C)C
Title of publication	Gold(I), Gold(III), and Heterometallic Gold(I)‒Silver(I) and Gold(I)‒Copper(I) Complexes of a Pyridazine-Bridged NHC/Pyrazole Hybrid Ligand and Their Initial Application in Catalysis
Authors of publication	Wimberg, Jan; Meyer, Steffen; Dechert, Sebastian; Meyer, Franc
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	14
Pages of publication	5025
a	6.7513 ± 0.0004 Å
b	8.4871 ± 0.0004 Å
c	19.0475 ± 0.001 Å
α	98.467 ± 0.004°
β	90.93 ± 0.004°
γ	94.482 ± 0.004°
Cell volume	1075.78 ± 0.1 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0296
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.0697
Weighted residual factors for all reflections included in the refinement	0.0707
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
178675 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/86.	4078698.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078698.cif
66369	2012-09-09	cif/ Adding structures of 4078697, 4078698, 4078699, 4078700, 4078701, 4078702, 4078703, 4078704 via cif-deposit CGI script.	4078698.cif