Crystallography Open Database

Information card for entry 4513788

Preview

Coordinates	4513788.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1:1 theophylline formamide cocrystal Form I
Chemical name	1,3-dimethyl-7H-purine-2,6-dione methanamide complex
Formula	C8 H11 N5 O3
Calculated formula	C8 H11 N5 O3
Title of publication	Investigation of an Amide-Pseudo Amide Hydrogen Bonding Motif within a Series of Theophylline:Amide Cocrystals
Authors of publication	Eddleston, Mark D.; Arhangelskis, Mihails; Fábián, Laszlo; Tizzard, Graham J.; Coles, Simon J.; Jones, William
Journal of publication	Crystal Growth & Design
Year of publication	2015
a	8.7314 ± 0.0003 Å
b	6.6582 ± 0.0003 Å
c	8.8996 ± 0.0004 Å
α	90°
β	98.546 ± 0.002°
γ	90°
Cell volume	511.64 ± 0.04 Å³
Cell temperature	270 ± 2 K
Ambient diffraction temperature	270 ± 2 K
Number of distinct elements	4
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.1169
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1319
Weighted residual factors for all reflections included in the refinement	0.1622
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
171809 (current)	2016-01-01	cif/ Adding structures of 4513785, 4513786, 4513787, 4513788, 4513789, 4513790, 4513791, 4513792 via cif-deposit CGI script.	4513788.cif