Crystallography Open Database

Information card for entry 4119327

4119326 << 4119327 >> 4119328

Preview

Coordinates	4119327.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H39 Br2 Cl3 Ge N6 S4
Calculated formula	C35 H17 Br2 Cl3 Ge 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	11.8522 ± 0.0008 Å
b	13.1085 ± 0.0009 Å
c	13.9655 ± 0.001 Å
α	98.334 ± 0.002°
β	103.295 ± 0.003°
γ	97.947 ± 0.002°
Cell volume	2055.9 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0752
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.1321
Weighted residual factors for all reflections included in the refinement	0.1447
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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.	4119327.cif
103466	2014-03-04	cif/ Adding structures of 4119327 via cif-deposit CGI script.	4119327.cif