Crystallography Open Database

Information card for entry 7116257

Preview

Coordinates	7116257.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H50 N2 Ni O4
Calculated formula	C37 H50 N2 Ni O4
SMILES	[Ni]12([O]=C(C=C(O1)C)C)(OC(=CC(C)=[O]2)C)=C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C
Title of publication	Controlled synthesis of high molecular weight poly(3-hexylthiophene)s via Kumada catalyst transfer polycondensation with Ni(IPr)(acac)2 as the catalyst.
Authors of publication	Shi, Xincui; Sui, Aiguo; Wang, Yongxia; Li, Yuesheng; Geng, Yanhou; Wang, Fosong
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2015
Journal volume	51
Journal issue	11
Pages of publication	2138 - 2140
a	15.7155 ± 0.0008 Å
b	20.8328 ± 0.001 Å
c	21.8429 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	7151.3 ± 0.6 Å³
Cell temperature	185 ± 2 K
Ambient diffraction temperature	185 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0858
Residual factor for significantly intense reflections	0.0671
Weighted residual factors for significantly intense reflections	0.1741
Weighted residual factors for all reflections included in the refinement	0.1924
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
180276 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/62.	7116257.cif
130936	2015-02-04	cif/ Updating files of 7116257 Original log message: Adding full bibliography for 7116257.cif.	7116257.cif
129318	2015-01-03	cif/ Adding structures of 7116257 via cif-deposit CGI script.	7116257.cif