Crystallography Open Database

Information card for entry 7108149

Preview

Coordinates	7108149.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H36.9 B Cl F15 N2 O0.9 Si0.9
Calculated formula	C45 H36.9 B Cl F15 N2 O0.9 Si0.9
Title of publication	Donor‒acceptor stabilized silaformyl chloride
Authors of publication	Ghadwal, Rajendra S.; Azhakar, Ramachandran; Roesky, Herbert W.; Pröpper, Kevin; Dittrich, Birger; Goedecke, Catharina; Frenking, Gernot
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2012
Journal volume	48
Journal issue	66
Pages of publication	8186 - 8188
a	19.5187 ± 0.0003 Å
b	24.0524 ± 0.0004 Å
c	18.8976 ± 0.0003 Å
α	90°
β	90.686 ± 0.001°
γ	90°
Cell volume	8871.3 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0599
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.1577
Weighted residual factors for all reflections included in the refinement	0.1595
Goodness-of-fit parameter for all reflections included in the refinement	1.103
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
211025 (current)	2018-09-15	cif/7/10/81/ Updating bibliography in entry 7108148-7108149.	7108149.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7108149.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.	7108149.cif
64426	2012-08-14	cif/ Adding structures of 7108148, 7108149 via cif-deposit CGI script.	7108149.cif