Crystallography Open Database

Information card for entry 4507261

Preview

Coordinates	4507261.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C91 H62 Ag6 Br6 Cl2 N12
Calculated formula	C91 H62 Ag6 Br6 Cl2 N12
SMILES	[Ag]1[n]2c(c(Br)c(c3ccccc3)n2[Ag][n]2c(c(Br)c(c3ccccc3)n2[Ag][n]2c(c(Br)c(c3ccccc3)n12)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	10.289 ± 0.002 Å
b	27.383 ± 0.006 Å
c	15.356 ± 0.003 Å
α	90°
β	91.952 ± 0.004°
γ	90°
Cell volume	4323.9 ± 1.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1432
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.0991
Weighted residual factors for all reflections included in the refinement	0.1471
Goodness-of-fit parameter for all reflections included in the refinement	0.874
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.	4507261.cif
107967	2014-03-25	cif/4 Changing the entity to the proper non-English character for many entries in subdir 4	4507261.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507261.cif
73870	2013-02-21	cif/ Adding structures of 4507261 via cif-deposit CGI script.	4507261.cif