Crystallography Open Database

Information card for entry 4517533

Preview

Coordinates	4517533.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H61 Br Ni O P2
Calculated formula	C36 H61 Br Ni O P2
Title of publication	Nickel-Catalyzed Amination of Aryl Thioethers: A Combined Synthetic and Mechanistic Study
Authors of publication	Bismuto, Alessandro; Delcaillau, Tristan; Müller, Patrick; Morandi, Bill
Journal of publication	ACS Catalysis
Year of publication	2020
Pages of publication	4630 - 4639
a	10.5652 ± 0.0001 Å
b	22.4696 ± 0.0001 Å
c	15.3099 ± 0.0001 Å
α	90°
β	105.292 ± 0.001°
γ	90°
Cell volume	3505.82 ± 0.05 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0272
Residual factor for significantly intense reflections	0.0239
Weighted residual factors for significantly intense reflections	0.0608
Weighted residual factors for all reflections included in the refinement	0.0622
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
257050 (current)	2020-10-04	cif/ Updating files of 4517528, 4517529, 4517530, 4517531, 4517532, 4517533, 4517534 Original log message: Adding full bibliography for 4517528--4517534.cif.	4517533.cif
249868	2020-04-01	cif/ Adding structures of 4517533 via cif-deposit CGI script.	4517533.cif