Crystallography Open Database

Information card for entry 7107594

Preview

Coordinates	7107594.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	bisporphyrin
Formula	C94.5 H63 Cl3 N8 O
Calculated formula	C93 H60 N8 O
SMILES	N1=C2C3C(C1=C(c1[nH]c(cc1)C(=c1nc(cc1)C(=c1[nH]c(=C2c2cccc4cccc(c24)C3=O)cc1)c1ccccc1)c1ccccc1)c1ccccc1)c1c2=C(c3nc(=C(c4[nH]c(cc4)C(=c4nc(cc4)C(=c([nH]2)c1)c1ccccc1)c1ccccc1)c1ccccc1)cc3)c1ccccc1
Title of publication	Facile one-pot synthesis of unprecedented B,B'-linked porphyrin-chlorin heterodimers
Authors of publication	Xiaoxu Kai; Jiaxun Jiang; Chuanjiang Hu
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	4302
a	13.992 ± 0.003 Å
b	14.142 ± 0.003 Å
c	38.237 ± 0.008 Å
α	90.46 ± 0.03°
β	95.22 ± 0.03°
γ	96.13 ± 0.03°
Cell volume	7490 ± 3 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1331
Residual factor for significantly intense reflections	0.0875
Weighted residual factors for significantly intense reflections	0.2013
Weighted residual factors for all reflections included in the refinement	0.2267
Goodness-of-fit parameter for all reflections included in the refinement	1.111
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
180179 (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 7/10/75.	7107594.cif
122713	2014-09-02	cif/7 Fixing wrong formula/Z values.	7107594.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.	7107594.cif
51353	2012-04-06	../uploads/cif-deposit/cod/cif Adding structures of 7107594, 7107595 via cif-deposit CGI script.	7107594.cif