Crystallography Open Database

Information card for entry 4314613

Preview

Coordinates	4314613.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H11 Cu F10 N4 S
Calculated formula	C35 H11 Cu F10 N4 S
SMILES	c12ccc3=C(c4ccc5=C(c6ccc7C(=c8ccc1[n]8[Cu](n67)([n]23)[n]45)c1c(c(c(c(c1F)F)F)F)F)c1ccsc1)c1c(c(c(c(c1F)F)F)F)F
Title of publication	Synthetic, Cyclic Voltammetric, Structural, EPR, and UV-Vis Spectroscopic Studies of Thienyl-Containing meso-A2B-cor(CrV=O) Systems: Consideration of Three Interrelated Molecular Detection Modalities
Authors of publication	Olga A. Egorova; Olga G. Tsay; Snehadrinarayan Khatua; Bhupal Meka; Nilkamal Maiti; Min-Kyu Kim; Seong Jung Kwon; Jung Oh Huh; Daniela Bucella; Sa-Ouk Kang; Juhyoun Kwak; David G. Churchill
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	502 - 512
a	14.9807 ± 0.0011 Å
b	10.7772 ± 0.0007 Å
c	18.7525 ± 0.0013 Å
α	90°
β	100.179 ± 0.005°
γ	90°
Cell volume	2979.9 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.097
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1236
Weighted residual factors for all reflections included in the refinement	0.1622
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
179224 (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 4/31/46.	4314613.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314613.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314613.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' ) &	4314613.cif
7756	2011-02-02	../uploads/cif-deposit/cod/cif Adding structures of 4314613 via cif-deposit CGI script.	4314613.cif