Crystallography Open Database

Information card for entry 4119328

4119327 << 4119328 >> 4119329

Preview

Coordinates	4119328.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H38 Br2 N6 S4
Calculated formula	C35 H4 Br2 N6 S4
Title of publication	Impact of Regiochemistry and Isoelectronic Bridgehead Substitution on the Molecular Shape and Bulk Organization of Narrow Bandgap Chromophores
Authors of publication	Gregory C. Welch; Ronald C. Bakus; Simon J. Teat; Guillermo C. Bazan
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	2298 - 2305
a	23.151 ± 0.004 Å
b	23.779 ± 0.004 Å
c	13.745 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	7567 ± 2 Å³
Cell temperature	164 ± 2 K
Ambient diffraction temperature	164 ± 2 K
Number of distinct elements	5
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.3091
Residual factor for significantly intense reflections	0.1393
Weighted residual factors for significantly intense reflections	0.2487
Weighted residual factors for all reflections included in the refinement	0.2956
Goodness-of-fit parameter for all reflections included in the refinement	1.337
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
178964 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/93.	4119328.cif
103467	2014-03-04	cif/ Adding structures of 4119328 via cif-deposit CGI script.	4119328.cif