Crystallography Open Database

Information card for entry 4003684

Preview

Coordinates	4003684.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 N2 O6
Calculated formula	C17 H18 N2 O6
Title of publication	A Mechanism for Reversible Solid-State Transitions Involving Nitro Torsion
Authors of publication	Gui, Yue; Yao, Xin; Guzei, Ilia A.; Aristov, Michael M.; Yu, Junguang; Yu, Lian
Journal of publication	Chemistry of Materials
Year of publication	2020
Journal volume	32
Journal issue	18
Pages of publication	7754 - 7765
a	19.065 ± 0.006 Å
b	11.506 ± 0.004 Å
c	15.109 ± 0.005 Å
α	90°
β	108.962 ± 0.018°
γ	90°
Cell volume	3134.5 ± 1.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
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	0.0613
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1581
Weighted residual factors for all reflections included in the refinement	0.1603
Goodness-of-fit parameter for all reflections included in the refinement	1.129
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
257104 (current)	2020-10-04	cif/ Updating files of 4003674, 4003675, 4003676, 4003677, 4003678, 4003679, 4003680, 4003681, 4003682, 4003683, 4003684 Original log message: Adding full bibliography for 4003674--4003684.cif.	4003684.cif
256280	2020-09-10	cif/ Adding structures of 4003684 via cif-deposit CGI script.	4003684.cif