Crystallography Open Database

Information card for entry 7107613

Preview

Coordinates	7107613.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Common name	8,9,13,14,22,23,27,28-octaethyl-4,18,29,30,32,33-hexaaza- heptacyclo (24,2,1,12,6,17,10,112,15,116,20,121,24)tetratriaconta- 1(28),2(34), 3,5,7(33),8,10,12,14,16(31),17,19,21(30),22,24,26- hexadecaene
Chemical name	8,9,13,14,22,23,27,28-octaethyl-4,18,29,30,32,33-hexaaza-heptacyclo (24,2,1,12,6,17,10,112,15,116,20,121,24)tetratriaconta-1(28),2(34), 3,5,7(33),8,10,12,14,16(31),17,19,21(30),22,24,26-hexadecaene
Formula	C44 H50 N6
Calculated formula	C44 H50 N6
SMILES	c12c(c(c(=Cc3c(c(c(c4cncc(c4)c4c(c(c(=Cc5c(c(c(c6cncc1c6)[nH]5)CC)CC)n4)CC)CC)[nH]3)CC)CC)n2)CC)CC
Title of publication	Highly reactive meso-like positions of dipyrihexaphyrin
Authors of publication	Jun-ichiro Setsune; Kyohei Yamato
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	4447
a	13.435 ± 0.003 Å
b	18.486 ± 0.003 Å
c	16.141 ± 0.003 Å
α	90°
β	108.757 ± 0.002°
γ	90°
Cell volume	3795.9 ± 1.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0653
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1253
Weighted residual factors for all reflections included in the refinement	0.1464
Goodness-of-fit parameter for all reflections included in the refinement	0.869
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
301853 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure.	7107613.cif
180180	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 7/10/76.	7107613.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.	7107613.cif
52488	2012-04-12	../uploads/cif-deposit/cod/cif Adding structures of 7107612, 7107613, 7107614, 7107615, 7107616 via cif-deposit CGI script.	7107613.cif