Crystallography Open Database

Information card for entry 4516395

Preview

Coordinates	4516395.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H17 N O4
Calculated formula	C21 H17 N O4
Title of publication	Correlation between Solid-State and Solution Conformational Ratios in a Series of N-(o-Tolyl)Succinimide Molecular Rotors
Authors of publication	Li, Ping; Hwang, Jungwun; Maier, Josef M.; Zhao, Chen; Kaborda, Darya V.; Smith, Mark D.; Pellechia, Perry J.; Shimizu, Ken D.
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	8
Pages of publication	3561
a	12.143 ± 0.0009 Å
b	7.6745 ± 0.0005 Å
c	17.9084 ± 0.0013 Å
α	90°
β	92.807 ± 0.002°
γ	90°
Cell volume	1666.9 ± 0.2 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	0.0514
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.1062
Weighted residual factors for all reflections included in the refinement	0.1105
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
231291 (current)	2019-11-22	cif/ Adding structures of 4516391, 4516392, 4516393, 4516394, 4516395, 4516396, 4516397, 4516398, 4516399, 4516400, 4516401, 4516402, 4516403, 4516404, 4516405, 4516406, 4516407, 4516408, 4516409, 4516410, 4516411 via cif-deposit CGI script.	4516395.cif