Crystallography Open Database

Information card for entry 8102081

8102080 << 8102081 >> 8102082

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Coordinates	8102081.cif

Structure parameters

Chemical name	2-(2,6-diisopropyl-phenylamino)-6-(2,4,6-triisopropyl-phenyl)-pyridinium [2-(2,6-diisopropyl-phenylamido)-6-(2,4,6-triisopropyl-phenyl)-pyridinium]- (μ-chloro)-di(μ-oxo)-tetrahydrofurane-trichloro-dichromate(IV) pentane solvate
Formula	C73 H109 Cl5 Cr2 N4 O3
Calculated formula	C73 H109 Cl5 Cr2 N4 O3
SMILES	[Cr]123([Cr](Cl)(Cl)([Cl]1)(O2)(O3)[O]1CCCC1)(Cl)(Cl)N(c1c(cccc1C(C)C)C(C)C)c1[nH+]c(ccc1)c1c(cc(cc1C(C)C)C(C)C)C(C)C.[nH+]1c(Nc2c(cccc2C(C)C)C(C)C)cccc1c1c(cc(cc1C(C)C)C(C)C)C(C)C.C(CC)CC
Title of publication	Crystal structure of 2-(2,6-diisopropyl-phenylamino)-6-(2,4,6-triisopropyl- phenyl)-pyridinium [2-(2,6-diisopropyl-phenylamido)-6-(2,4,6-triisopropyl- phenyl)-pyridinium]-(μ-chloro)-di(μ-oxo)-tetrachloro- tetrahydrofuran-dichromate(IV) pentane solvate, (C~32~H~45~N~2~)[ (C~32~H~44~N~2~)Cl~5~Cr~2~O~2~(C~4~H~8~O)] · C~5~H~12~
Authors of publication	Dietel, A. M.; Irrgang, T.; Karthikeyan, S.; Kempe, R.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2006
Journal volume	221
Journal issue	4
Pages of publication	547 - 550
a	14.499 ± 0.005 Å
b	17.826 ± 0.005 Å
c	30.234 ± 0.005 Å
α	90 ± 0.005°
β	90.095 ± 0.005°
γ	90 ± 0.005°
Cell volume	7814 ± 4 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
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	0.1205
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for significantly intense reflections	0.1497
Weighted residual factors for all reflections included in the refinement	0.1761
Goodness-of-fit parameter for all reflections included in the refinement	0.962
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176728 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8102081.cif
108108	2014-03-27	cif/8/ (antanas@lokys.ibt.lt) Removing some extra characters introduced while converting CIF's from one encoding into the other.	8102081.cif
108008	2014-03-26	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8102081.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102081.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' ) &	8102081.cif
12820	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102081 via cif-deposit CGI script.	8102081.cif