Crystallography Open Database

Information card for entry 4316830

Preview

Coordinates	4316830.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H36 Au Br2 N3
Calculated formula	C18 H36 Au Br2 N3
SMILES	C(#N)[Au](Br)(C#N)Br.C(CCC)[N+](CCCC)(CCCC)CCCC
Title of publication	The Use of Polarizable [AuX2(CN)2]- (X = Br, I) Building Blocks Toward the Formation of Birefringent Coordination Polymers
Authors of publication	Jeffrey S. Ovens; Andrew R. Geisheimer; Alexei A. Bokov; Zuo-Guang Ye; Daniel B. Leznoff
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	9609 - 9616
a	9.735 ± 0.0004 Å
b	12.8898 ± 0.0006 Å
c	20.3423 ± 0.001 Å
α	90°
β	103 ± 0.003°
γ	90°
Cell volume	2487.2 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	293 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	0.0794
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for all reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0298
Weighted residual factors for all reflections included in the refinement	0.0285
Goodness-of-fit parameter for all reflections included in the refinement	1.0647
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4316830.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	4316830.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316830.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316830.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' ) &	4316830.cif
10338	2011-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4316830 via cif-deposit CGI script.	4316830.cif