Crystallography Open Database

Information card for entry 7244971

Preview

Coordinates	7244971.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H12 N4 O6
Calculated formula	C10 H12 N4 O6
SMILES	O=C1N(c2nc[nH]c2C(=O)N1C)C.OC(=O)CC(=O)O
Title of publication	An experimental and theoretical charge density study of theophylline and malonic acid cocrystallization
Authors of publication	Hawkins, Bryson A.; Du, Jonathan J.; Lai, Felcia; Stanton, Stephen A.; Williams, Peter A.; Groundwater, Paul W.; Platts, James A.; Overgaard, Jacob; Hibbs, David E.
Journal of publication	RSC Advances
Year of publication	2022
Journal volume	12
Journal issue	25
Pages of publication	15670 - 15684
a	17.1509 ± 0.0005 Å
b	8.369 ± 0.0002 Å
c	17.487 ± 0.0005 Å
α	90°
β	106.949 ± 0.008°
γ	90°
Cell volume	2400.99 ± 0.15 Å³
Cell temperature	20 ± 0 K
Ambient diffraction temperature	20 ± 0 K
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	0.0455
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0833
Weighted residual factors for all reflections included in the refinement	0.0872
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.30988 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
275622 (current)	2022-05-24	cif/ Adding structures of 7244971, 7244972, 7244973 via cif-deposit CGI script.	7244971.cif