Crystallography Open Database

Information card for entry 7108131

Preview

Coordinates	7108131.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Caffeine:Theophylline cocrystal
Formula	C15 H18 N8 O4
Calculated formula	C15 H18 N8 O4
SMILES	O=C1N(C(=O)N(c2ncn(c12)C)C)C.O=C1N(C(=O)N(c2nc[nH]c12)C)C
Title of publication	Cocrystal dissociation and molecular demixing in the solid state
Authors of publication	Mark D. Eddleston; Gareth O. Lloyd; William Jones
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	8075
a	7.0081 ± 0.0007 Å
b	8.7904 ± 0.0007 Å
c	13.0856 ± 0.0015 Å
α	95.648 ± 0.008°
β	97.09 ± 0.009°
γ	91.667 ± 0.008°
Cell volume	795.38 ± 0.14 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0718
Residual factor for significantly intense reflections	0.06
Weighted residual factors for significantly intense reflections	0.1627
Weighted residual factors for all reflections included in the refinement	0.1772
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180185 (current)	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/81.	7108131.cif
106525	2014-03-15	cif/ (saulius@koala.ibt.lt) Adding DOIs to those Chem. Comm. structure descriptions that did not have it before and that could be matched unambiguously. Unambiguously means: a) journal name is "like 'Chem%Com%'" in SQl parlour b) first author's last name is the same in COD and in PubMed b) publication year and first page are the same in COD and in PubMed database. The commands to change these files where: awk '{print $1, $2}' outputs/join-dois.tab \ \| xargs -i sh -c ' CODID=$(echo {} \| awk "{print \$1}"); DOI=$(echo {} \| awk "{print \$2}"); CODFILE=$(echo $CODID \| codid2file); if ! grep -q _journal_paper_doi $CODFILE; then ( set -x; echo _journal_paper_doi $DOI >> $CODFILE ); else echo $CODID already has DOI; fi' Some files that did not had new-line at the end had to be fixed afterwards (in the ~/struct/cod/cif/7 directory, a COD working copy): svn st \ \| awk '{print $2}' \ \| xargs cifparse -q 2> /dev/null \ \| awk -F"'" '{print $2}' \ \| xargs perl -i -pe 's/_journal_paper_doi/\n_journal_paper_doi/' The working copy containing 'outputs/join-dois.tab' was: Path: /home/saulius/struct/xyz-extraction/dois/chem-comm-refetched-from-pubmed URL: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction/dois/chem-comm-refetched-from-pubmed Repository Root: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction Repository UUID: 9acf3947-1f02-0410-ae2a-984b57ad209b Revision: 2871 Node Kind: directory Schedule: normal Last Changed Author: saulius Last Changed Rev: 2871 Last Changed Date: 2014-03-15 11:18:46 +0200 (Sat, 15 Mar 2014) Three conflicts in files 10/81/7108128.cif, 10/81/7108130.cif and 10/99/7109903.cif were resolved manually.	7108131.cif
64418	2012-08-13	cif/ Adding structures of 7108131 via cif-deposit CGI script.	7108131.cif