Crystallography Open Database

Information card for entry 4505801

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Structure parameters

Formula	C9 H9 I3
Calculated formula	C9 H9 I3
SMILES	Ic1c(c(I)c(C)c(I)c1C)C
Title of publication	Triangular Halogen−Halogen−Halogen Interactions as a Cohesive Force in the Structures of Trihalomesitylenes
Authors of publication	Bosch, Eric; Barnes, Charles L.
Journal of publication	Crystal Growth & Design
Year of publication	2002
Journal volume	2
Journal issue	4
Pages of publication	299
a	7.982 ± 0.004 Å
b	9.587 ± 0.004 Å
c	9.627 ± 0.006 Å
α	120.01 ± 0.007°
β	108.548 ± 0.008°
γ	94.437 ± 0.008°
Cell volume	579.2 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.051
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1216
Weighted residual factors for all reflections included in the refinement	0.1265
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4505801.cif
179594	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 4/50/58.	4505801.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505801.cif
53928	2012-04-20	cif/ Adding structures of 4505800, 4505801 via cif-deposit CGI script.	4505801.cif