Crystallography Open Database

Information card for entry 7105709

Preview

Coordinates	7105709.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H37 N2 O6
Calculated formula	C42 H36 N2 O6
SMILES	c12ccc(cc1Oc1cc3Oc4c(ccc(c4)N(CC)CC)[C@@]4(OC(=O)c5c4cccc5)c3cc1[C@@]12OC(=O)c2c1cccc2)N(CC)CC.c12ccc(cc1Oc1cc3Oc4c(ccc(c4)N(CC)CC)[C@]4(OC(=O)c5c4cccc5)c3cc1[C@]12OC(=O)c2c1cccc2)N(CC)CC
Title of publication	A new class of rhodamine luminophores: design, syntheses and aggregation-induced emission enhancement (C42 H37 N2 O6)
Authors of publication	Shinichiro Kamino; Yuka Horio; Seiji Komeda; Katsuhiko Minoura; Hayato Ichikawa; Jun Horigome; Asana Tatsumi; Shinya Kaji; Takako Yamaguchi; Yoshihide Usami; Shun Hirota; Shuichi Enomoto; Yoshikazu Fujita
Journal of publication	Chem.Commun.
Year of publication	2010
Journal volume	46
Pages of publication	9013
a	17.5837 ± 0.0011 Å
b	23.2759 ± 0.0011 Å
c	18.2237 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	7458.5 ± 0.7 Å³
Cell temperature	293.1 K
Number of distinct elements	4
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for all reflections included in the refinement	0.0772
Goodness-of-fit parameter for all reflections included in the refinement	1.232
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7105709.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.	7105709.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7105709.cif
3847	2010-11-26	../uploads/cif-deposit/cod/cif Adding structures of 7105709 via cif-deposit CGI script.	7105709.cif