Crystallography Open Database

Information card for entry 1574439

Preview

Coordinates	1574439.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4,4'-bipyridine_3,5-dinitrobenzoic acid
Formula	C12 H8 N3 O6
Calculated formula	C12 H8 N3 O6
Title of publication	High-Throughput Encapsulated Nanodroplet Screening for Accelerated Co-Crystal Discovery
Authors of publication	Metherall, Jessica Page; Corner, Philip A.; McCabe, James Francis; Probert, Michael; Hall, Michael John
Journal of publication	Chemical Science
Year of publication	2025
a	6.2329 ± 0.0007 Å
b	22.008 ± 0.003 Å
c	9.4129 ± 0.0011 Å
α	90°
β	99.411 ± 0.01°
γ	90°
Cell volume	1273.8 ± 0.3 Å³
Cell temperature	294.98 ± 0.17 K
Ambient diffraction temperature	294.98 ± 0.17 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	0.0832
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.157
Weighted residual factors for all reflections included in the refinement	0.1716
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
299352 (current)	2025-04-23	cif/ Adding structures of 1574434, 1574435, 1574436, 1574437, 1574438, 1574439, 1574440, 1574441, 1574442, 1574443, 1574444, 1574445, 1574446, 1574447, 1574448, 1574449, 1574450, 1574451, 1574452, 1574453, 1574454, 1574455, 1574456, 1574457, 1574458, 1574459, 1574460, 1574461, 1574462, 1574463 via cif-deposit CGI script.	1574439.cif