Crystallography Open Database

Information card for entry 4501097

Preview

Coordinates	4501097.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H14 Br2 N2 S
Calculated formula	C22 H14 Br2 N2 S
Title of publication	Enhanced Guest Inclusion by a Sulfur-Containing Diquinoline Host
Authors of publication	Alshahateet, Solhe F.; Bishop, Roger; Craig, Donald C.; Scudder, Marcia L.
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	10
Pages of publication	4474
a	18.882 ± 0.008 Å
b	7.719 ± 0.003 Å
c	13.205 ± 0.005 Å
α	90°
β	98.93 ± 0.02°
γ	90°
Cell volume	1901.3 ± 1.3 Å³
Cell temperature	294 K
Ambient diffraction temperature	294 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.038
Weighted residual factors for all reflections included in the refinement	0.051
Goodness-of-fit parameter for all reflections included in the refinement	1.69
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
179541 (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 4/50/10.	4501097.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501097.cif
34752	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4501097 via cif-deposit CGI script.	4501097.cif