Crystallography Open Database

Information card for entry 4314757

Preview

Coordinates	4314757.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H54 Cl8 Cu N2
Calculated formula	C42 H54 Cl8 Cu N2
SMILES	c1(cccc2c3cccc(c4c(cc(cc4C(C)C)C(C)C)C(C)C)[n]3[Cu]([n]12)(Cl)Cl)c1c(cc(cc1C(C)C)C(C)C)C(C)C.C(Cl)(Cl)Cl.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	13.785 ± 0.005 Å
b	16.968 ± 0.006 Å
c	19.525 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	4567 ± 3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0345
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0732
Weighted residual factors for all reflections included in the refinement	0.0753
Goodness-of-fit parameter for all reflections included in the refinement	0.955
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.	4314757.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314757.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314757.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' ) &	4314757.cif
7900	2011-02-03	../uploads/cif-deposit/cod/cif Adding structures of 4314757 via cif-deposit CGI script.	4314757.cif