Crystallography Open Database

Information card for entry 1554072

Preview

Coordinates	1554072.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H162 Au30 S18
Calculated formula	C71.972 H161.937 Au30 S18
SMILES	[S]1([Au]234[Au]5[Au]678[S](C(C)(C)C)[Au]9[S](C(C)(C)C)[Au]%10%11%12[Au]%13%14%15279[Au]56[S](C(C)(C)C)[Au]2%10%14[Au]5679%11[Au]%10%11%143%13[Au]3([S]([Au][S](C(C)(C)C)[Au]8[S](C(C)(C)C)[Au]1)C(C)(C)C)[Au]18%10[Au]%10%113[S]([Au]3%11%13[Au]%16%17%1861%10[Au]1%14([Au]4%155[S]([Au][S](C(C)(C)C)[Au]4%13[Au]7%161[S]([Au]([Au]%11%174[S]([Au]%18[S]8C(C)(C)C)C(C)(C)C)[S]([Au][S](C(C)(C)C)[Au][S](C(C)(C)C)[Au]%12293)C(C)(C)C)C(C)(C)C)C(C)(C)C)[S]([Au])C(C)(C)C)C(C)(C)C)C(C)(C)C
Title of publication	Crystal Structure and Theoretical Analysis of Green Gold Au30(S-tBu)18 Nanomolecules and Their Relation to Au30S(S-tBu)18
Authors of publication	Dass, Amala; Jones, Tanya; Rambukwella, Milan; Crasto, David; Gagnon, Kevin J.; Sementa, Luca; De Vetta, Martina; Baseggio, Oscar; Aprà, Edoardo; Stener, Mauro; Fortunelli, Alessandro
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2016
Journal volume	120
Journal issue	11
Pages of publication	6256
a	15.5483 ± 0.0006 Å
b	19.9503 ± 0.0007 Å
c	25.7248 ± 0.001 Å
α	110.284 ± 0.002°
β	92.037 ± 0.002°
γ	108.139 ± 0.002°
Cell volume	7020.1 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0871
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1163
Weighted residual factors for all reflections included in the refinement	0.1335
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
236530 (current)	2019-11-24	cif/ Adding structures of 1554072 via cif-deposit CGI script.	1554072.cif