Crystallography Open Database

Information card for entry 7222039

7222038 << 7222039 >> 7222040

Preview

Coordinates	7222039.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H40 Br2 N2 Ni O
Calculated formula	C29 H40 Br2 N2 Ni O
SMILES	Br[Ni]1(Br)([OH]C)[n]2cccc3c2C(=[N]1c1c(cccc1C1CCCCC1)C1CCCCC1)CCCC3
Title of publication	Targeting polyethylene waxes: 9-(2-Cycloalkylphenylimino)-5,6,7,8-tetrahydrocycloheptapyridylnickel halides and their ethylene polymerization
Authors of publication	Sun, Zelin; Huang, Fang; Qu, Mengnan Z.; Yue, Erlin; Oleynik, Irina; Oleynik, Ivan; Zemg, Yanning; Liang, Tongling; Li, Kanshe; Zhang, Wenjuan; Sun, Wen Hua
Journal of publication	RSC Adv.
Year of publication	2015
a	10.561 ± 0.002 Å
b	10.773 ± 0.002 Å
c	14.329 ± 0.003 Å
α	79.82 ± 0.03°
β	88.35 ± 0.03°
γ	63.18 ± 0.03°
Cell volume	1429.6 ± 0.6 Å³
Cell temperature	446 ± 2 K
Ambient diffraction temperature	446 ± 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 significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.1474
Weighted residual factors for all reflections included in the refinement	0.1549
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7222039.cif
155200	2015-09-08	cif/ Adding structures of 7222039 via cif-deposit CGI script.	7222039.cif