Crystallography Open Database

Information card for entry 7016954

Preview

Coordinates	7016954.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H24 Au Br3 N4
Calculated formula	C22 H24 Au Br3 N4
SMILES	[Au](Br)(Br)(=C1N(C)C=CN1Cc1ccccc1)=C1N(C)C=CN1Cc1ccccc1.[Br-]
Title of publication	Syntheses, crystal structures, reactivity, and photochemistry of gold(iii) bromides bearing N-heterocyclic carbenes.
Authors of publication	Hirtenlehner, Christa; Krims, Charlotte; Hölbling, Johanna; List, Manuela; Zabel, Manfred; Fleck, Michel; Berger, Raphael J. F.; Schoefberger, Wolfgang; Monkowius, Uwe
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2011
Journal volume	40
Journal issue	38
Pages of publication	9899 - 9910
a	15.8157 ± 0.0018 Å
b	9.9407 ± 0.0008 Å
c	16.0006 ± 0.0016 Å
α	90°
β	109.154 ± 0.012°
γ	90°
Cell volume	2376.3 ± 0.4 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 ± 1 K
Number of distinct elements	5
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	0.033
Residual factor for significantly intense reflections	0.0276
Weighted residual factors for significantly intense reflections	0.0654
Weighted residual factors for all reflections included in the refinement	0.0667
Goodness-of-fit parameter for all reflections included in the refinement	0.975
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
179873 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/69.	7016954.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'	7016954.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7016954.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7016954.cif
28121	2011-10-13	../uploads/cif-deposit/cod/cif Adding structures of 7016948, 7016949, 7016950, 7016951, 7016952, 7016953, 7016954, 7016955, 7016956, 7016957, 7016958, 7016959, 7016960 via cif-deposit CGI script.	7016954.cif