Crystallography Open Database

Information card for entry 4505532

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Structure parameters

Common name	Theophylline
Formula	C7 H8 N4 O2
Calculated formula	C7 H8 N4 O2
SMILES	c12[nH]cnc2N(C(=O)N(C1=O)C)C
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	13.087 ± 0.002 Å
b	15.579 ± 0.003 Å
c	3.8629 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	787.6 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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	0.113
Residual factor for significantly intense reflections	0.0786
Weighted residual factors for significantly intense reflections	0.1934
Weighted residual factors for all reflections included in the refinement	0.2118
Goodness-of-fit parameter for all reflections included in the refinement	0.972
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4505532.cif
179590	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.	4505532.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505532.cif
51790	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4505532 via cif-deposit CGI script.	4505532.cif