Crystallography Open Database

Information card for entry 7100635

Preview

Coordinates	7100635.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H39 B N6 O S2 Zn
Calculated formula	C42 H39 B N6 O S2 Zn
SMILES	[BH]12[n]3c(C)cc(c4ccccc4)[n]3[Zn]3([n]4c(cc(C)[n]14)c1ccccc1)([n]1c(cc(C)[n]21)c1ccccc1)OC1C(C=CSC=1C)=[S]3.c1ccccc1
Title of publication	A novel heterocyclic atom exchange reaction with Lawessons reagent: one-pot synthesis of dithiomaltol
Authors of publication	P.J.Farmer; D.Brayton; S.M.Cohen; F.E.Jacobsen
Journal of publication	Chemical Communications
Year of publication	2006
a	21.3832 ± 0.0018 Å
b	14.9241 ± 0.0013 Å
c	24.177 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	7715.5 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
130149 (current)	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	7100635.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	7100635.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7100635.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7100635.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	7100635.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	7100635.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7100635.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	7100635.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	7100635.cif