Crystallography Open Database

Information card for entry 7109335

Preview

Coordinates	7109335.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H80 N12 Ni2
Calculated formula	C80 H80 N12 Ni2
SMILES	[Ni]123n4c5=Nc6[n]1c(=C(c1c(cc(cc1C)C)C)c1n2c(cc1)N=c1[n]3c(C(=c4cc5)c2c(cc(cc2C)C)C)cc1C)cc6.C(CC)CCC
Title of publication	Carbolithiation of meso-aryl-substituted 5,15-diazaporphyrin selectively provides 3-alkylated diazachlorins
Authors of publication	Ayaka Yamaji; Satoru Hiroto; Ji-Young Shin; Hiroshi Shinokubo
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	5064
a	8.455 ± 0.005 Å
b	13.354 ± 0.005 Å
c	16.134 ± 0.005 Å
α	110.622 ± 0.005°
β	90.985 ± 0.005°
γ	96.49 ± 0.005°
Cell volume	1690.8 ± 1.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0579
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.1369
Weighted residual factors for all reflections included in the refinement	0.1419
Goodness-of-fit parameter for all reflections included in the refinement	1.21
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180197 (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 7/10/93.	7109335.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.	7109335.cif
86253	2013-05-16	cif/ Adding structures of 7109334, 7109335, 7109336 via cif-deposit CGI script.	7109335.cif