Crystallography Open Database

Information card for entry 7126369

Preview

Coordinates	7126369.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H18 Au Br N2 O S
Calculated formula	C14 H18 Au Br N2 O S
SMILES	[Au](Br)=C1N(c2ccccc2N1C(C)C)CCSC(=O)C
Title of publication	Synthesis and properties of an Au<sub>6</sub> cluster supported by a mixed N-heterocyclic carbene-thiolate ligand.
Authors of publication	Salorinne, Kirsi; Man, Renee W. Y.; Lummis, Paul A.; Hazer, Maryam Sabooni Asre; Malola, Sami; Yim, Jacky C.-H.; Veinot, Alex J.; Zhou, Wenxia; Häkkinen, Hannu; Nambo, Masakazu; Crudden, Cathleen M.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	45
Pages of publication	6102 - 6105
a	9.2685 ± 0.0003 Å
b	9.2937 ± 0.0003 Å
c	10.4915 ± 0.0003 Å
α	66.938 ± 0.001°
β	78.837 ± 0.001°
γ	79.362 ± 0.001°
Cell volume	809.82 ± 0.04 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0215
Residual factor for significantly intense reflections	0.0193
Weighted residual factors for significantly intense reflections	0.0488
Weighted residual factors for all reflections included in the refinement	0.0497
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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
253825 (current)	2020-07-06	cif/ Updating files of 7126368, 7126369 Original log message: Adding full bibliography for 7126368--7126369.cif.	7126369.cif
250743	2020-04-14	cif/ Adding structures of 7126368, 7126369 via cif-deposit CGI script.	7126369.cif