Crystallography Open Database

Information card for entry 4507262

Preview

Coordinates	4507262.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H32 Au3 Br3 Cl2 N6
Calculated formula	C46 H32 Au3 Br3 Cl2 N6
SMILES	[Au]1n2c(c(Br)c(c3ccccc3)[n]2[Au]n2c(c(Br)c(c3ccccc3)[n]2[Au]n2c(c(Br)c(c3ccccc3)[n]12)c1ccccc1)c1ccccc1)c1ccccc1.C(Cl)Cl
Title of publication	Substituent Effects on the Supramolecular Aggregation of AgI-Pyrazolato Trimers
Authors of publication	Yang, Guang; Baran, Peter; Martínez, Angel R.; Raptis, Raphael G.
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	1
Pages of publication	264
a	30.132 ± 0.004 Å
b	17.197 ± 0.002 Å
c	17.427 ± 0.002 Å
α	90°
β	98.396 ± 0.002°
γ	90°
Cell volume	8933.5 ± 1.9 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0377
Residual factor for significantly intense reflections	0.0254
Weighted residual factors for significantly intense reflections	0.054
Weighted residual factors for all reflections included in the refinement	0.0672
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
179608 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/72.	4507262.cif
107967	2014-03-25	cif/4 Changing the entity to the proper non-English character for many entries in subdir 4	4507262.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507262.cif
73871	2013-02-21	cif/ Adding structures of 4507262 via cif-deposit CGI script.	4507262.cif