Crystallography Open Database

Information card for entry 1562362

Preview

Coordinates	1562362.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	JC-1-93
Formula	C66 H56 F6 N2 O8
Calculated formula	C66 H56 F6 N2 O8
SMILES	c12cc(c([C@@H](c3ccccc3)C(=O)OCC)cc2N(c2c(N1c1ccc(cc1)C(F)(F)F)cc(c(c2)[C@@H](c1ccccc1)C(=O)OCC)[C@H](c1ccccc1)C(=O)OCC)c1ccc(cc1)C(F)(F)F)[C@H](c1ccccc1)C(=O)OCC
Title of publication	Radical Addition to N,N-Diaryl Dihydrophenazine Photoredox Catalysts and Implications in Photoinduced Organocatalyzed Atom Transfer Radical Polymerization
Authors of publication	Corbin, Daniel A.; Puffer, Katherine O.; Chism, Katherine A.; Cole, Justin P.; Theriot, Jordan C.; McCarthy, Blaine G.; Buss, Bonnie L.; Lim, Chern-Hooi; Lincoln, Sarah R.; Newell, Brian S.; Miyake, Garret M.
Journal of publication	Macromolecules
Year of publication	2021
Journal volume	54
Journal issue	10
Pages of publication	4507 - 4516
a	6.5181 ± 0.0006 Å
b	14.7409 ± 0.0012 Å
c	16.2314 ± 0.0013 Å
α	114.08 ± 0.004°
β	93.91 ± 0.004°
γ	102.462 ± 0.004°
Cell volume	1368.8 ± 0.2 Å³
Cell temperature	104 ± 2 K
Ambient diffraction temperature	104 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1041
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.131
Weighted residual factors for all reflections included in the refinement	0.1563
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
265769 (current)	2021-06-04	cif/ Updating files of 1562361, 1562362 Original log message: Adding full bibliography for 1562361--1562362.cif.	1562362.cif
264843	2021-05-05	cif/ Adding structures of 1562362 via cif-deposit CGI script.	1562362.cif