Crystallography Open Database

Information card for entry 4003675

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Coordinates	4003675.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	12.0252 ± 0.0007 Å
b	11.2377 ± 0.0008 Å
c	12.8272 ± 0.0007 Å
α	90°
β	107.647 ± 0.005°
γ	90°
Cell volume	1651.84 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	292.99 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	0.046
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1264
Weighted residual factors for all reflections included in the refinement	0.1298
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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