Crystallography Open Database

Information card for entry 7210207

Preview

Coordinates	7210207.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H28 Au2 Br4 O4 P2 S4
Calculated formula	C22 H28 Au2 Br4 O4 P2 S4
SMILES	[Au]1(Br)(Br)[S]=P(S1)(O[C@H]1[C@H](OP2(=[S][Au](Br)(Br)S2)c2ccc(OCC)cc2)CCCC1)c1ccc(OCC)cc1.[Au]1(Br)(Br)[S]=P(S1)(O[C@@H]1[C@@H](OP2(=[S][Au](Br)(Br)S2)c2ccc(OCC)cc2)CCCC1)c1ccc(OCC)cc1
Title of publication	A hexanuclear gold(i) metallatriangle derived from a chiral dithiophosphate: synthesis, structure, luminescence and oxidative bromination reactivity
Authors of publication	Pillay, Michael N.; Omondi, Bernard; Staples, Richard J.; van Zyl, Werner E.
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	22
Pages of publication	4417
a	11.2132 ± 0.0008 Å
b	15.3143 ± 0.0011 Å
c	19.9458 ± 0.0015 Å
α	90°
β	92.798 ± 0.001°
γ	90°
Cell volume	3421.1 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
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	0.0469
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0617
Weighted residual factors for all reflections included in the refinement	0.0673
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation probe	x-ray
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
180433 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/02.	7210207.cif
87061	2013-07-13	cif/ Adding structures of 7210207, 7210208 via cif-deposit CGI script.	7210207.cif