Crystallography Open Database

Information card for entry 4500223

Preview

Coordinates	4500223.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 N6 O6
Calculated formula	C13 H14 N6 O6
SMILES	CN1C(=O)N(C)c2c(C1=O)n(cn2)C.C(=O)(c1cc(C(=O)O)n[nH]1)O
Title of publication	Water Bridged Assembly and Dimer Formation in Co-Crystals of Caffeine or Theophylline with Polycarboxylic Acids
Authors of publication	Das, Babulal; Baruah, Jubaraj B.
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	1
Pages of publication	278 - 286
a	7.5311 ± 0.0007 Å
b	7.8947 ± 0.0006 Å
c	14.2199 ± 0.0012 Å
α	78.166 ± 0.006°
β	75.128 ± 0.006°
γ	66.75 ± 0.006°
Cell volume	745.63 ± 0.12 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.062
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0937
Weighted residual factors for all reflections included in the refinement	0.1007
Goodness-of-fit parameter for all reflections included in the refinement	0.953
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
211065 (current)	2018-09-19	cif/4/ Updating bibliography in entries 4500220-4500224, 4510940. Marking entry 4510940 as a duplicate of entry 4500221.	4500223.cif
179533	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 4/50/02.	4500223.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500223.cif
34409	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500223 via cif-deposit CGI script.	4500223.cif