Crystallography Open Database

Information card for entry 4319995

4319994 << 4319995 >> 4319996

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Coordinates	4319995.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	bis(m-1,8-naphthalenediyl)bis-(chloroindium(III)) tetrakis(pyridine)
Formula	C50 H42 Cl2 In2 N6
Calculated formula	C50 H42 Cl2 In2 N6
SMILES	[n]1(ccccc1)[In]12(Cl)(c3cccc4cccc(c34)[In]2(c2cccc3cccc1c23)([n]1ccccc1)([n]1ccccc1)Cl)[n]1ccccc1.n1ccccc1.n1ccccc1
Title of publication	Synthesis of a Diindacycle by Transmetalation of 1,8-Bis(trimethylstannyl)naphthalene with InCl3
Authors of publication	James D. Hoefelmeyer; Marcus Schulte; François P. Gabbaï
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	3833 - 3834
a	11.2709 ± 0.0007 Å
b	16.7712 ± 0.001 Å
c	22.9421 ± 0.0014 Å
α	90°
β	99.268 ± 0.001°
γ	90°
Cell volume	4280.1 ± 0.5 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0352
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0916
Weighted residual factors for all reflections included in the refinement	0.0927
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179279 (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 4/31/99.	4319995.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319995.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319995.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' ) &	4319995.cif
16800	2011-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4319995 via cif-deposit CGI script.	4319995.cif