Crystallography Open Database

Information card for entry 4125536

Preview

Coordinates	4125536.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ni(14-TMC)(NO3)2
Formula	C16 H35 N7 Ni O6
Calculated formula	C16 H35 N7 Ni O6
SMILES	[Ni]123([N]4(CCC[N]3(C)CC[N]1(CCC[N]2(CC4)C)C)C)[N]#CC.O=N(=O)[O-].O=N(=O)[O-]
Title of publication	Mechanistic Insights into Tunable Metal-Mediated Hydrolysis of Amyloid-β Peptides.
Authors of publication	Derrick, Jeffrey S.; Lee, Jiwan; Lee, Shin Jung C.; Kim, Yujeong; Nam, Eunju; Tak, Hyeonwoo; Kang, Juhye; Lee, Misun; Kim, Sun Hee; Park, Kiyoung; Cho, Jaeheung; Lim, Mi Hee
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	6
Pages of publication	2234 - 2244
a	13.407 ± 0.002 Å
b	13.407 ± 0.002 Å
c	24.102 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	4332.3 ± 1.2 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.1107
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.1376
Weighted residual factors for all reflections included in the refinement	0.1649
Goodness-of-fit parameter for all reflections included in the refinement	0.973
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKa
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
193510 (current)	2017-03-04	cif/ Updating files of 4125536, 4125537 Original log message: Adding full bibliography for 4125536--4125537.cif.	4125536.cif
192590	2017-03-01	cif/ Adding structures of 4125536 via cif-deposit CGI script.	4125536.cif