Crystallography Open Database

Information card for entry 4121607

Preview

Coordinates	4121607.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C72 H162 Au30 S19
Calculated formula	C72 H162 Au30 S19
SMILES	[Au]1234[Au]56789[Au]([S]3C(C)(C)C)[S]([Au]3%10%11[Au]%12%13%14%1515[Au]15%1626([Au]26([Au]%17%18%19%20%21[Au]%22%23%24%25([Au]%26%27%28%29%301[Au]1%31%32%33%1252%17%22[Au]23%13%18([Au]357%10%141[Au]178%16%26%31[Au]([S]9C(C)(C)C)[S]([Au]89%10%271[Au]1%12%28([Au]%13%14%16%17%18%23[Au]%22%23%26%27%19%24[Au]([S]%21C(C)(C)C)[S]([Au]%19%21%17%27[Au]%17%24%27%28%26[Au]%26%20%322%22([Au]2%25%29%3381%13%23%17[Au]379%26([Au]1%10%242[Au]23%14([Au]%16%19([S]%18C(C)(C)C)[S]([Au]2[S]([Au]3[S]1C(C)(C)C)C(C)(C)C)C(C)(C)C)([S]%12C(C)(C)C)[S]%21%28)[S]5C(C)(C)C)[S]%27C(C)(C)C)C(C)(C)C)[S]%30C(C)(C)C)C(C)(C)C)[S]%11C(C)(C)C)[S]6C(C)(C)C)[S]%15C(C)(C)C)[S]4C(C)(C)C)C(C)(C)C
Title of publication	Single Crystal XRD Structure and Theoretical Analysis of the Chiral Au30S(S-t-Bu)18 Cluster.
Authors of publication	Crasto, David; Malola, Sami; Brosofsky, Grace; Dass, Amala; Häkkinen, Hannu
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	13
Pages of publication	5000 - 5005
a	14.982 ± 0.005 Å
b	19.899 ± 0.007 Å
c	28.215 ± 0.01 Å
α	81.352 ± 0.007°
β	78.546 ± 0.006°
γ	69.93 ± 0.007°
Cell volume	7713 ± 5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 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	0.1258
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.1564
Weighted residual factors for all reflections included in the refinement	0.197
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4121607.cif
179018	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/16.	4121607.cif
109092	2014-04-08	cif/ Adding structures of 4121607 via cif-deposit CGI script.	4121607.cif