Crystallography Open Database

Information card for entry 7106896

Preview

Coordinates	7106896.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H38 Fe N2
Calculated formula	C51 H38 Fe N2
SMILES	[Fe]12345678([c]9%10N%11C(C=C[c]4%10[cH]3[cH]2[cH]19)=N[C@H](C%11)c1ccccc1)[c]1([c]5([c]6([c]7([c]81c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Optically pure bulky (hetero)arylalkyl carbinols via kinetic resolution
Authors of publication	Bin Hu; Meng Meng; John S. Fossey; Weimin Mo; Xinquan Hu; Wei-Ping Deng
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	10632
a	11.8838 ± 0.0007 Å
b	21.2674 ± 0.0013 Å
c	15.6935 ± 0.001 Å
α	90°
β	104.187 ± 0.001°
γ	90°
Cell volume	3845.4 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0525
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.093
Weighted residual factors for all reflections included in the refinement	0.0974
Goodness-of-fit parameter for all reflections included in the refinement	0.951
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
180172 (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 7/10/68.	7106896.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.	7106896.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7106896.cif
27337	2011-09-30	../uploads/cif-deposit/cod/cif Adding structures of 7106896 via cif-deposit CGI script.	7106896.cif