Crystallography Open Database

Information card for entry 7127178

Preview

Coordinates	7127178.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H35 Cl2 N2 Ni Rh S2
Calculated formula	C19 H35 Cl2 N2 Ni Rh S2
SMILES	[Rh]12345(Cl)([S]6[Ni]78(Cl)[S]1CC[N]8(CCC[N]7(CC6)C)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
Title of publication	A NiRhS fuel cell catalyst - lessons from hydrogenase.
Authors of publication	Ogo, Seiji; Ando, Tatsuya; Minh, Le Tu Thi; Mori, Yuki; Matsumoto, Takahiro; Yatabe, Takeshi; Yoon, Ki-Seok; Sato, Yukio; Hibino, Takashi; Kaneko, Kenji
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	79
Pages of publication	11787 - 11790
a	22.125 ± 0.009 Å
b	8.337 ± 0.004 Å
c	12.839 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2368.2 ± 1.8 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0258
Residual factor for significantly intense reflections	0.025
Weighted residual factors for significantly intense reflections	0.0549
Weighted residual factors for all reflections included in the refinement	0.0554
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
260645 (current)	2021-01-07	cif/ Updating files of 7127178, 7127179 Original log message: Adding full bibliography for 7127178--7127179.cif.	7127178.cif
255881	2020-09-04	cif/ Adding structures of 7127178, 7127179 via cif-deposit CGI script.	7127178.cif