Crystallography Open Database

Information card for entry 4517326

Preview

Coordinates	4517326.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 Br2 N2 Ni O S
Calculated formula	C16 H18 Br2 N2 Ni O S
SMILES	[Ni]1(Br)(Br)([n]2c(C)ccc3ccc4ccc([n]1c4c23)C)[O]=S(C)C
Title of publication	Ni-Catalyzed Carboxylation of C(sp2)‒S Bonds with CO2: Evidence for the Multifaceted Role of Zn
Authors of publication	Yanagi, Tomoyuki; Somerville, Rosie J.; Nogi, Keisuke; Martin, Ruben; Yorimitsu, Hideki
Journal of publication	ACS Catalysis
Year of publication	2020
Pages of publication	2117 - 2123
a	8.379 ± 0.0007 Å
b	9.2459 ± 0.0008 Å
c	12.5657 ± 0.001 Å
α	80.0558 ± 0.0019°
β	75.674 ± 0.002°
γ	72.1841 ± 0.0017°
Cell volume	893 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0323
Residual factor for significantly intense reflections	0.0238
Weighted residual factors for significantly intense reflections	0.0537
Weighted residual factors for all reflections included in the refinement	0.0562
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
257027 (current)	2020-10-04	cif/ Updating files of 4517326, 4517327 Original log message: Adding full bibliography for 4517326--4517327.cif.	4517326.cif
247197	2020-01-25	cif/ Adding structures of 4517326 via cif-deposit CGI script.	4517326.cif