Crystallography Open Database

Information card for entry 1560808

Preview

Coordinates	1560808.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H28 N4 O4
Calculated formula	C32 H28 N4 O4
SMILES	C1(=O)NCc2cc(CNC(=O)NCc3cc(CN1)cc(c3)C(=O)c1ccccc1)cc(c2)C(=O)c1ccccc1
Title of publication	From Incident Light to Persistent and Regenerable Radicals of Urea-Assembled Benzophenone Frameworks: A Structural Investigation.
Authors of publication	Goodlett, Dustin W.; Sindt, Ammon J.; Hossain, Muhammad Saddam; Merugu, Rajkumar; Smith, Mark D.; Garashchuk, Sophya; Gudmundsdottir, Anna D.; Shimizu, Linda S.
Journal of publication	The journal of physical chemistry. A
Year of publication	2021
Journal volume	125
Journal issue	6
Pages of publication	1336 - 1344
a	4.5196 ± 0.0002 Å
b	37.0928 ± 0.0018 Å
c	7.9294 ± 0.0004 Å
α	90°
β	96.848 ± 0.002°
γ	90°
Cell volume	1319.84 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0829
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.0983
Weighted residual factors for all reflections included in the refinement	0.1075
Goodness-of-fit parameter for all reflections included in the refinement	1.135
Diffraction radiation probe	x-ray
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
262431 (current)	2021-03-04	cif/ Adding structures of 1560808 via cif-deposit CGI script.	1560808.cif