Crystallography Open Database

Information card for entry 1505179

Preview

Coordinates	1505179.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	anhydrous aminophylline
Chemical name	theophylline ethylenediamine
Formula	C8 H12 N5 O2
Calculated formula	C8 H12 N5 O2
Title of publication	The Salt−Cocrystal Continuum: The Influence of Crystal Structure on Ionization State
Authors of publication	Childs, Scott L.; Stahly, G. Patrick; Park, Aeri
Journal of publication	Molecular Pharmaceutics
Year of publication	2007
Journal volume	4
Journal issue	3
Pages of publication	323
a	8.7804 ± 0.0005 Å
b	6.5989 ± 0.0004 Å
c	16.0041 ± 0.001 Å
α	90°
β	102.292 ± 0.004°
γ	90°
Cell volume	906.04 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0941
Residual factor for significantly intense reflections	0.0794
Weighted residual factors for significantly intense reflections	0.2394
Weighted residual factors for all reflections included in the refinement	0.2473
Goodness-of-fit parameter for all reflections included in the refinement	1.217
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505179.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505179.cif
45391	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505174, 1505175, 1505176, 1505177, 1505178, 1505179, 1505180, 1505181 via cif-deposit CGI script.	1505179.cif