Crystallography Open Database

Information card for entry 1574438

Preview

Coordinates	1574438.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	nicotinamide_2,4-dihydroxybenzoic acid
Formula	C13 H12 N2 O5
Calculated formula	C13 H12 N2 O5
SMILES	Oc1c(ccc(O)c1)C(=O)O.O=C(N)c1cccnc1
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	5.7882 ± 0.0002 Å
b	8.051 ± 0.0003 Å
c	13.3821 ± 0.0005 Å
α	96.039 ± 0.003°
β	91.946 ± 0.003°
γ	94.003 ± 0.003°
Cell volume	618.11 ± 0.04 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0413
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0965
Weighted residual factors for all reflections included in the refinement	0.1
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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.	1574438.cif