Crystallography Open Database

Information card for entry 7105898

Preview

Coordinates	7105898.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	nicotinamide
Formula	C6 H6 N2 O
Calculated formula	C6 H6 N2 O
SMILES	O=C(N)c1cnccc1
Title of publication	New polymorphs of the cocrystal formers isonicotinamide and nicotinamide
Authors of publication	Jinjing Li; Susan A. Bourne; Mino R. Caira
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	1530
a	15.0634 ± 0.0005 Å
b	10.6976 ± 0.0004 Å
c	15.2067 ± 0.0005 Å
α	90°
β	102.188 ± 0.002°
γ	90°
Cell volume	2395.21 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0845
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1004
Weighted residual factors for all reflections included in the refinement	0.1241
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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
180162 (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 7/10/58.	7105898.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.	7105898.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7105898.cif
11789	2011-02-22	cif/7/ Redepositing CIFs that were formally processed with an old version of cif_fix_values script.	7105898.cif
7543	2011-02-02	../uploads/cif-deposit/cod/cif Adding structures of 7105897, 7105898 via cif-deposit CGI script.	7105898.cif