Crystallography Open Database

Information card for entry 7109547

Preview

Coordinates	7109547.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H72 Cl3 Li3 N12 O3
Calculated formula	C33 H72 Cl3 Li3 N12 O3
SMILES	[Li]1(Cl)[O](C(=C(N(C)C)N(C)C)C(=[N+](C)C)N(C)C)[Li](Cl)[O](C(=C(N(C)C)N(C)C)C(=[N+](C)C)N(C)C)[Li](Cl)[O]1C(=C(N(C)C)N(C)C)C(=[N+](C)C)N(C)C
Title of publication	Carbonylation of the simplest persistent diaminocarbene
Authors of publication	Tim Schulz; Christian Farber; Michael Leibold; Clemens Bruhn; Wolfgang Baumann; Detlef Selent; Timo Porsch; Max C. Holthausen; Ulrich Siemeling
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	6834
a	23.776 ± 0.003 Å
b	13.2356 ± 0.0013 Å
c	18.2673 ± 0.0018 Å
α	90°
β	125.025 ± 0.006°
γ	90°
Cell volume	4707.5 ± 0.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0741
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0767
Weighted residual factors for all reflections included in the refinement	0.0838
Goodness-of-fit parameter for all reflections included in the refinement	0.887
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
180199 (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 7/10/95.	7109547.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.	7109547.cif
86395	2013-07-05	cif/ Adding structures of 7109547, 7109548 via cif-deposit CGI script.	7109547.cif