Crystallography Open Database

Information card for entry 4346649

Preview

Coordinates	4346649.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H33 F3 N4 Ni O3 S
Calculated formula	C19 H33 F3 N4 Ni O3 S
SMILES	[Ni]123([N]4(CCC[N]1(CC[N]2(CCC[N]3(CC4)C)C)C)C)C#CC#C.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Turning a New Leaf on Metal-TMC Chemistry: Ni(II)(TMC) Acetylides.
Authors of publication	Tyler, Sarah F.; Natoli, Sean N.; Vlaisavljevich, Bess; Fanwick, Phillip E.; Ren, Tong
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	20
Pages of publication	10058 - 10064
a	18.7849 ± 0.0008 Å
b	8.3978 ± 0.0004 Å
c	14.8663 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2345.19 ± 0.17 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
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	0.0528
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.1064
Weighted residual factors for all reflections included in the refinement	0.1214
Goodness-of-fit parameter for all reflections included in the refinement	1.142
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
231902 (current)	2019-11-23	cif/ Adding structures of 4346647, 4346648, 4346649 via cif-deposit CGI script.	4346649.cif