Crystallography Open Database

Information card for entry 7104047

Preview

Coordinates	7104047.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H26 N4 Ni
Calculated formula	C48 H26 N4 Ni
SMILES	[Ni]123n4c5C(=c6ccc(c7c8c9c%10c(c(c%11ccc(=C(c4cc5)c4ccccc4)[n]1%11)c1ccccc1c%10ccc9c1ccccc71)n28)[n]36)c1ccccc1
Title of publication	Accelerated Bergman cyclization of porphyrinic-enediynes
Authors of publication	Nath, Mahendra; Huffman, John C.; Zaleski, Jeffrey M.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	7
Pages of publication	858 - 859
a	7.3141 ± 0.0009 Å
b	21.308 ± 0.003 Å
c	20.088 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3130.6 ± 0.7 Å³
Cell temperature	128 ± 2 K
Ambient diffraction temperature	128 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0408
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0782
Weighted residual factors for all reflections included in the refinement	0.084
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
210836 (current)	2018-09-11	cif/7/ Updating bibliography in entries 7104045-7104050, 7113546-7113551. Marking entries 7113546-7113551 as duplicates of entries 7104045-7104050.	7104047.cif
180143	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 7/10/40.	7104047.cif
176931	2016-02-25	cif/7/10/40/ Fixing DOIs for entries 710404[56789] and 7104050. Marking as duplicates.	7104047.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.	7104047.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7104047.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	7104047.cif
823	2009-09-25	cif/ Depositing information from the Chem-Comm-2003_01-17 and J-Org-Chem-2007_13-20 publications.	7104047.cif