Crystallography Open Database

Information card for entry 4119573

4119572 << 4119573 >> 4119574

Preview

Coordinates	4119573.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	7
Formula	C38 H48 S2 Zr
Calculated formula	C38 H48 S2 Zr
SMILES	[Zr]123456789(C(=C%10C(=C1c1sccc1CCCCCC)CCCC%10)c1sccc1CCCCCC)([cH]1[cH]5[cH]4[cH]3[cH]21)[cH]1[cH]6[cH]7[cH]8[cH]91
Title of publication	The Marriage of Metallacycle Transfer Chemistry with Suzuki-Miyaura Cross-Coupling To Give Main Group Element-Containing Conjugated Polymers
Authors of publication	Gang He; Le Kang; William Torres Delgado; Olena Shynkaruk; Michael J. Ferguson; Robert McDonald; Eric Rivard
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	5360 - 5363
a	37.7722 ± 0.0005 Å
b	9.0101 ± 0.0001 Å
c	20.3354 ± 0.0003 Å
α	90°
β	100.158 ± 0.0007°
γ	90°
Cell volume	6812.29 ± 0.16 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0395
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0833
Weighted residual factors for all reflections included in the refinement	0.0876
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178966 (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 4/11/95.	4119573.cif
103733	2014-03-06	cif/ Adding structures of 4119573 via cif-deposit CGI script.	4119573.cif