Crystallography Open Database

Information card for entry 4314758

Preview

Coordinates	4314758.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H53 Cl5 N2 Zn
Calculated formula	C41 H53 Cl5 N2 Zn
SMILES	c1(cccc2c3cccc(c4c(cc(cc4C(C)C)C(C)C)C(C)C)[n]3[Zn]([n]12)(Cl)Cl)c1c(cc(cc1C(C)C)C(C)C)C(C)C.C(Cl)(Cl)Cl
Title of publication	Synthesis and Characterization of 6,6'-(2,4,6-Triisopropylphenyl)-2,2'-bipyridine (tripbipy) and Its Complexes of the Late First Row Transition Metals
Authors of publication	Eric E. Benson; Arnold L. Rheingold; Clifford P. Kubiak
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	1458 - 1464
a	8.9639 ± 0.0008 Å
b	28.157 ± 0.002 Å
c	16.7861 ± 0.0014 Å
α	90°
β	99.866 ± 0.001°
γ	90°
Cell volume	4174.1 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0851
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.0999
Weighted residual factors for all reflections included in the refinement	0.1135
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
179227 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/47.	4314758.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314758.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314758.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4314758.cif
7901	2011-02-03	../uploads/cif-deposit/cod/cif Adding structures of 4314758 via cif-deposit CGI script.	4314758.cif