Crystallography Open Database

Information card for entry 7244972

Preview

Coordinates	7244972.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H8 N4 O2
Calculated formula	C7 H8 N4 O2
SMILES	c1[nH]c2c(n1)N(C(=O)N(C2=O)C)C
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	24.3625 ± 0.0002 Å
b	3.7781 ± 0.0001 Å
c	8.4798 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	780.51 ± 0.02 Å³
Cell temperature	150 ± 0 K
Ambient diffraction temperature	150 ± 0 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.053
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.126
Weighted residual factors for all reflections included in the refinement	0.1283
Goodness-of-fit parameter for all reflections included in the refinement	1.298
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
275622 (current)	2022-05-24	cif/ Adding structures of 7244971, 7244972, 7244973 via cif-deposit CGI script.	7244972.cif