Crystallography Open Database

Information card for entry 2241160

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Structure parameters

Chemical name	4,4'-Bipyridine‒1,4-phenylenediacetic acid (1:1)
Formula	C20 H18 N2 O4
Calculated formula	C20 H18 N2 O4
SMILES	C(=O)(Cc1ccc(CC(=O)O)cc1)O.c1cc(c2ccncc2)ccn1
Title of publication	Redetermined structure of 4,4'-bipyridine‒1,4-phenylenediacetic acid (1:1) co-crystal
Authors of publication	Paul, Rima; Bora, Sanchay Jyoti
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	10
Pages of publication	o799 - o800
a	4.5577 ± 0.0005 Å
b	6.9806 ± 0.0008 Å
c	13.7995 ± 0.0015 Å
α	99.508 ± 0.006°
β	94.297 ± 0.006°
γ	97.643 ± 0.007°
Cell volume	427.05 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0535
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.1126
Weighted residual factors for all reflections included in the refinement	0.1228
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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