Crystallography Open Database

Information card for entry 4119326

4119325 << 4119326 >> 4119327

Preview

Coordinates	4119326.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H39 Br2 Cl3 N6 S4 Si
Calculated formula	C35 H17 Br2 Cl3 N6 S4 Si
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	11.7963 ± 0.0007 Å
b	13.0288 ± 0.0008 Å
c	13.8853 ± 0.0008 Å
α	98.624 ± 0.002°
β	103.354 ± 0.002°
γ	97.552 ± 0.002°
Cell volume	2022.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0818
Residual factor for significantly intense reflections	0.0653
Weighted residual factors for significantly intense reflections	0.164
Weighted residual factors for all reflections included in the refinement	0.1678
Goodness-of-fit parameter for all reflections included in the refinement	1.773
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.	4119326.cif
103465	2014-03-04	cif/ Adding structures of 4119326 via cif-deposit CGI script.	4119326.cif