Crystallography Open Database

Information card for entry 1574443

Preview

Coordinates	1574443.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	caffeine_2,4-dihydroxybenzoic acid_H2O
Formula	C15 H18 N4 O7
Calculated formula	C15 H18 N4 O7
SMILES	Oc1c(ccc(O)c1)C(=O)O.O=C1N(C)c2ncn(c2C(=O)N1C)C.O
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	7.1718 ± 0.0004 Å
b	8.5853 ± 0.0005 Å
c	13.748 ± 0.0006 Å
α	90.289 ± 0.004°
β	100.961 ± 0.004°
γ	106.499 ± 0.005°
Cell volume	795.26 ± 0.08 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	0.062
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1219
Weighted residual factors for all reflections included in the refinement	0.129
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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.	1574443.cif