Crystallography Open Database

Information card for entry 4108128

Preview

Coordinates	4108128.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75 H96 S3
Calculated formula	C75 H96 S3
SMILES	c1ccc(c2ccc3c4c5C(CCCCCC)(c6cc(c7cccs7)ccc6c5c5c(c6ccc(c7cccs7)cc6C5(CCCCCC)CCCCCC)c4C(CCCCCC)(c3c2)CCCCCC)CCCCCC)s1
Title of publication	Gradient Shape-Persistent π-Conjugated Dendrimers for Light-Harvesting: Synthesis, Photophysical Properties, and Energy Funneling
Authors of publication	Jin-Liang Wang; Jing Yan; Zheng-Ming Tang; Qi Xiao; Yuguo Ma; Jian Pei
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	9952 - 9962
a	24.8817 ± 0.0008 Å
b	24.8817 ± 0.0008 Å
c	24.8817 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	15404.2 ± 0.9 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	205
Hermann-Mauguin space group symbol	P a -3
Hall space group symbol	-P 2ac 2ab 3
Residual factor for all reflections	0.1615
Residual factor for significantly intense reflections	0.0689
Weighted residual factors for significantly intense reflections	0.1704
Weighted residual factors for all reflections included in the refinement	0.1964
Goodness-of-fit parameter for all reflections included in the refinement	0.96
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
178827 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/81.	4108128.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108128.cif
56464	2012-05-11	cif/ Adding structures of 4108128 via cif-deposit CGI script.	4108128.cif