Crystallography Open Database

Information card for entry 4022972

Preview

Coordinates	4022972.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H8 O5
Calculated formula	C8 H8 O5
Title of publication	The First Solid Enols of Anhydrides. Structure, Properties, and Enol/Anhydride Equilibria
Authors of publication	Jinhua Song; Yi Xiong Lei; Zvi Rappoport
Journal of publication	Journal of Organic Chemistry
Year of publication	2007
Journal volume	72
Pages of publication	9152 - 9162
a	7.678 ± 0.0008 Å
b	6.5331 ± 0.0007 Å
c	8.0416 ± 0.0009 Å
α	90°
β	94.255 ± 0.002°
γ	90°
Cell volume	402.26 ± 0.08 Å³
Cell temperature	295 ± 1 K
Ambient diffraction temperature	295 ± 1 K
Number of distinct elements	3
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0662
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.1455
Weighted residual factors for all reflections included in the refinement	0.1545
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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