Crystallography Open Database

Information card for entry 4308237

Preview

Coordinates	4308237.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H43 Cu N2 S
Calculated formula	C34 H43 Cu N2 S
SMILES	[Cu](SCc1ccccc1)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Addition of S-H Bonds across Electron-Deficient Olefins Catalyzed by Well-Defined Copper(I) Thiolate Complexes
Authors of publication	Samuel A. Delp; Colleen Munro-Leighton; Laurel A. Goj; Magaly A. Ramírez; T. Brent Gunnoe; Jeffrey L. Petersen; Paul D. Boyle
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	2365 - 2367
a	9.6738 ± 0.0005 Å
b	10.5848 ± 0.0006 Å
c	16.6355 ± 0.0009 Å
α	88.089 ± 0.001°
β	89.426 ± 0.001°
γ	72.312 ± 0.001°
Cell volume	1621.97 ± 0.15 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0656
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1331
Weighted residual factors for all reflections included in the refinement	0.1447
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	4308232
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179120 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/82.	4308237.cif
120081	2014-07-11	Adding DOIs to range 4/30 structures.	4308237.cif
112050	2014-04-29	cod/ (saulius@koala.ibt.lt) Marking 392 files as duplicates of the COD entries (with smaller COD IDs) that had identical title, cell constants and coordinates: mysql -u cod_reader cod -e ' select d1.file, d2.file from data as d1 join data as d2 on ( d1.title = d2.title or d1.title = substr(d2.title,1,length(d2.title)-1) or d2.title = substr(d1.title,1,length(d1.title)-1)) and d1.file < d2.file and d1.a = d2.a and d1.b = d2.b and d1.c = d2.c and d1.vol = d2.vol and (d1.calcformula = d2.calcformula or d1.calcformula is null or d2.calcformula is null) and d1.duplicateof is null and d2.duplicateof is null and d1.optimal is null and d2.optimal is null order by d1.file, d2.file' -NB \ \| xargs -i bash -c ' F1=$(echo {} \| awk "{print \$1}" \| codid2file); F2=$(echo {} \| awk "{print \$2}"\| codid2file); true echo === {} ===; if diff -q <(cif2ref $F1) <(cif2ref $F2) >& /dev/null; then CODID=$(echo {} \| awk "{print \$1}"); echo $CODID is the main entry for $F2; echo "_cod_duplicate_entry $CODID" >> $F2; fi' The localhost `cod` database's table `data` was loaded with the last night's COD `data` dump.	4308237.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308237.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4308237.cif