Crystallography Open Database

Information card for entry 4502854

Preview

Coordinates	4502854.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57.88 H35.88 Br4 N0.77 O8
Calculated formula	C57.9 H35.9 Br4 N0.78 O8
Title of publication	Influence of Halogen Bonding Interactions in Crystalline Networks of Tetraarylethylene Halobenzoyl Esters
Authors of publication	Kapadia, Pradeep P.; Swenson, Dale C.; Pigge, F. Christopher
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	2
Pages of publication	698
a	10.543 ± 0.004 Å
b	16.296 ± 0.005 Å
c	17.04 ± 0.006 Å
α	112.18 ± 0.016°
β	90.699 ± 0.015°
γ	106.481 ± 0.019°
Cell volume	2576 ± 1.6 Å³
Cell temperature	210 ± 2 K
Ambient diffraction temperature	210 ± 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	0.1646
Residual factor for significantly intense reflections	0.1273
Weighted residual factors for significantly intense reflections	0.3379
Weighted residual factors for all reflections included in the refinement	0.3668
Goodness-of-fit parameter for all reflections included in the refinement	1.127
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
179559 (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 4/50/28.	4502854.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502854.cif
37766	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4502854, 4502855, 4502856, 4502857, 4502858, 4502859, 4502860, 4502861, 4502862 via cif-deposit CGI script.	4502854.cif