Crystallography Open Database

Information card for entry 4119325

4119324 << 4119325 >> 4119326

Preview

Coordinates	4119325.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H48 N6 O2 S4 Si
Calculated formula	C50 H48 N6 O2 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	8.7918 ± 0.0004 Å
b	15.5384 ± 0.0007 Å
c	17.5548 ± 0.0007 Å
α	74.499 ± 0.003°
β	84.468 ± 0.003°
γ	89.923 ± 0.003°
Cell volume	2299.43 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1103
Residual factor for significantly intense reflections	0.0772
Weighted residual factors for significantly intense reflections	0.2084
Weighted residual factors for all reflections included in the refinement	0.2427
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
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.	4119325.cif
103464	2014-03-04	cif/ Adding structures of 4119325 via cif-deposit CGI script.	4119325.cif