Crystallography Open Database

Information card for entry 4505535

Preview

Coordinates	4505535.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H10 N4 O3
Calculated formula	C7 H10 N4 O3
Title of publication	New Insights into an Old Molecule: Interaction Energies of Theophylline Crystal Forms
Authors of publication	Fucke, Katharina; McIntyre, Garry J.; Wilkinson, Clive; Henry, Marc; Howard, Judith A. K.; Steed, Jonathan W.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	3
Pages of publication	1395
a	4.4159 ± 0.0003 Å
b	15.1675 ± 0.0009 Å
c	12.9224 ± 0.0007 Å
α	90°
β	97.511 ± 0.002°
γ	90°
Cell volume	858.09 ± 0.09 Å³
Cell temperature	20 ± 2 K
Ambient diffraction temperature	20 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1372
Residual factor for significantly intense reflections	0.1326
Weighted residual factors for significantly intense reflections	0.3703
Weighted residual factors for all reflections included in the refinement	0.3712
Goodness-of-fit parameter for all reflections included in the refinement	1.192
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
179590 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/55.	4505535.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505535.cif
51793	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4505535 via cif-deposit CGI script.	4505535.cif