Crystallography Open Database

Information card for entry 7058262

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Coordinates	7058262.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H6 N2 O4
Calculated formula	C5 H6 N2 O4
Title of publication	Spectrophotometric and photocatalytic studies of H-bonded charge transfer complex of oxalic acid with imidazole: single crystal XRD, experimental and DFT/TD-DFT studies
Authors of publication	Khan, Ishaat M.; Alam, Kehkashan; Alam, Mohammad Jane; Ahmad, Musheer
Journal of publication	New Journal of Chemistry
Year of publication	2019
Journal volume	43
Journal issue	23
Pages of publication	9039
a	5.6945 ± 0.0006 Å
b	17.546 ± 0.0018 Å
c	6.621 ± 0.0007 Å
α	90°
β	106.106 ± 0.004°
γ	90°
Cell volume	635.58 ± 0.12 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 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	0.0593
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.0922
Weighted residual factors for all reflections included in the refinement	0.0964
Goodness-of-fit parameter for all reflections included in the refinement	1.201
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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