Crystallography Open Database

Information card for entry 4518060

Preview

Coordinates	4518060.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 F2 O4 S2
Calculated formula	C20 H22 F2 O4 S2
Title of publication	Acridine Photocatalysis: Insights into the Mechanism and Development of a Dual-Catalytic Direct Decarboxylative Conjugate Addition
Authors of publication	Dang, Hang T.; Haug, Graham C.; Nguyen, Vu T.; Vuong, Ngan T. H.; Nguyen, Viet D.; Arman, Hadi D.; Larionov, Oleg V.
Journal of publication	ACS Catalysis
Year of publication	2020
Journal volume	10
Journal issue	19
Pages of publication	11448 - 11457
a	11.66361 ± 0.00012 Å
b	15.02503 ± 0.00019 Å
c	11.25687 ± 0.00012 Å
α	90°
β	97.1362 ± 0.001°
γ	90°
Cell volume	1957.44 ± 0.04 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0333
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0787
Weighted residual factors for all reflections included in the refinement	0.0803
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
256998 (current)	2020-10-04	cif/ Updating files of 4518056, 4518057, 4518058, 4518059, 4518060, 4518061, 4518062 Original log message: Adding full bibliography for 4518056--4518062.cif.	4518060.cif
256577	2020-09-22	cif/ Adding structures of 4518060 via cif-deposit CGI script.	4518060.cif