Crystallography Open Database

Information card for entry 4003679

Preview

Coordinates	4003679.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	11.435 ± 0.004 Å
b	12.244 ± 0.004 Å
c	12.327 ± 0.004 Å
α	75.535 ± 0.016°
β	89.055 ± 0.016°
γ	84.774 ± 0.019°
Cell volume	1664.2 ± 1 Å³
Cell temperature	250 K
Ambient diffraction temperature	250.01 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0673
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1141
Weighted residual factors for all reflections included in the refinement	0.1252
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
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
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.	4003679.cif
256275	2020-09-10	cif/ Adding structures of 4003679 via cif-deposit CGI script.	4003679.cif