Crystallography Open Database

Information card for entry 4003682

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Coordinates	4003682.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 N2 O6
Calculated formula	C17 H18 N2 O5.9995
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	11.4502 ± 0.0005 Å
b	12.3005 ± 0.0006 Å
c	12.3562 ± 0.0008 Å
α	75.627 ± 0.01°
β	89.094 ± 0.006°
γ	84.933 ± 0.007°
Cell volume	1679.19 ± 0.17 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 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	0.0474
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1181
Weighted residual factors for all reflections included in the refinement	0.1216
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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