Crystallography Open Database

Information card for entry 1571133

Preview

Coordinates	1571133.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Malonic acid 4,4'-bipyridyl
Formula	C13 H12 N2 O4
Calculated formula	C13 H12 N2 O4
Title of publication	The curious case of proton migration under pressure in the malonic acid and 4,4'-bipyridine cocrystal.
Authors of publication	Patyk-Kaźmierczak, Ewa; Izquierdo-Ruiz, Fernando; Lobato, Alvaro; Kaźmierczak, Michał; Moszczyńska, Ida; Olejniczak, Anna; Recio, J. Manuel
Journal of publication	IUCrJ
Year of publication	2024
Journal volume	11
Journal issue	2
Pages of publication	168 - 181
a	19.612 ± 0.005 Å
b	3.8444 ± 0.0003 Å
c	15.462 ± 0.004 Å
α	90°
β	105.61 ± 0.03°
γ	90°
Cell volume	1122.8 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Ambient diffracton pressure	870000 ± 20000 kPa
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1777
Residual factor for significantly intense reflections	0.0639
Weighted residual factors for significantly intense reflections	0.1282
Weighted residual factors for all reflections included in the refinement	0.177
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
290321 (current)	2024-03-05	cif/ Adding structures of 1571127, 1571128, 1571129, 1571130, 1571131, 1571132, 1571133, 1571134, 1571135, 1571136, 1571137, 1571138, 1571139, 1571140, 1571141, 1571142, 1571143, 1571144, 1571145 via cif-deposit CGI script.	1571133.cif