Crystallography Open Database

Information card for entry 4504938

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Structure parameters

Formula	C12 H14 N4 O6
Calculated formula	C12 H14 N4 O6
SMILES	c12n(C)cnc1N(C(=O)N(C2=O)C)C.OC(=O)/C=C\C(=O)O
Title of publication	Pharmaceutical Cocrystallization: Engineering a Remedy for Caffeine Hydration
Authors of publication	Trask, Andrew V.; Motherwell, W. D. Samuel; Jones, William
Journal of publication	Crystal Growth & Design
Year of publication	2005
Journal volume	5
Journal issue	3
Pages of publication	1013
a	6.8565 ± 0.0002 Å
b	12.5051 ± 0.0004 Å
c	15.8362 ± 0.0005 Å
α	90°
β	93.61 ± 0.001°
γ	90°
Cell volume	1355.12 ± 0.07 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 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	0.0763
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.0962
Weighted residual factors for all reflections included in the refinement	0.11
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4504938.cif
179584	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 4/50/49.	4504938.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504938.cif
50060	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4504936, 4504937, 4504938, 4504939, 4504940 via cif-deposit CGI script.	4504938.cif