Crystallography Open Database

Information card for entry 2242024

2242023 << 2242024 >> 2242025

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Structure parameters

Chemical name	Oxalic acid–pyridine-4-carbonitrile (1/2)
Formula	C14 H10 N4 O4
Calculated formula	C14 H10 N4 O4
SMILES	c1cc(ccn1)C#N.C(=O)(O)C(=O)O.c1cc(ccn1)C#N
Title of publication	Oxalic acid–pyridine-4-carbonitrile (1/2)
Authors of publication	Zheng, Wen-Ni
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	6
Pages of publication	o1625
a	3.6842 ± 0.0006 Å
b	7.5816 ± 0.0005 Å
c	12.4511 ± 0.0001 Å
α	78.258 ± 0.001°
β	85.301 ± 0.001°
γ	82.547 ± 0.001°
Cell volume	337.08 ± 0.06 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 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	0.0427
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.096
Weighted residual factors for all reflections included in the refinement	0.1008
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	2235319
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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