Crystallography Open Database

Information card for entry 4130578

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Coordinates	4130578.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Au72(SPhBu-t)44
Formula	C440 H572 Au92 S44
Calculated formula	C440 H572 Au92 S44
SMILES	[Au]1234[Au]567[Au]89%10[Au]%11%12%13%14[Au]%151[Au]1%16%172[Au]2%18%19[Au]%20%21%221[Au]1%23%24[Au]%25%26%277[Au]7%28%29%30[Au]%31%32%33%34[Au]%35%363%15[Au]3%15%37%38[Au]%39%40%41[Au]%42%43%44%45[Au]%46%47%48([Au]%49%50%51%42[Au]%42%52%53%19[Au]%19%54%55%18[Au]%18%56%57%42[Au]27%31([Au]27%30%34[Au]%30%31%34%42[Au]%5848%12[Au]4%31([Au]8%32%35[Au]%12%33%36%18[Au]%18%31%32%54[Au]%33%35%41%19[Au]%19%40%44%52[Au]%36%40%41%43[Au]%43%44%39([Au]%39%52%54%16[Au]%16%59%60%17[Au]%17%61%626[Au]65%11[Au]5%11%63%64[Au]%65%66%67%68[Au]%69%70%71%72[Au]%73%74%759[Au]9%76%10%69[Au]%10%691%25[Au]1%25%74([Au]%74%77%78%73[Au]%73%79%11%70[Au]%11%7065[Au]56%80([Au]%81%82%83%13[Au]%13%43%395[Au]5%396%82[Au]6%43%15([Au]%143%81([Au]3%11%83([Au]%11%63%65([Au]%34%584%66[S]([Au][S]([Au]4%64%67%11[Au]%73([S]%72c%11ccc(cc%11)C(C)(C)C)[S]([Au]4[S]3c3ccc(cc3)C(C)(C)C)c3ccc(cc3)C(C)(C)C)c3ccc(cc3)C(C)(C)C)c3ccc(cc3)C(C)(C)C)[S]8c3ccc(cc3)C(C)(C)C)[Au]5([S]%43c3ccc(cc3)C(C)(C)C)[S]%70c3ccc(cc3)C(C)(C)C)[S]%32c3ccc(cc3)C(C)(C)C)[Au]3%37([Au]%38%186[S]([Au][S]([Au]4%55%31%33[Au]([S]%19c5ccc(cc5)C(C)(C)C)[S]([Au]%564[S]%12c4ccc(cc4)C(C)(C)C)c4ccc(cc4)C(C)(C)C)c4ccc(cc4)C(C)(C)C)c4ccc(cc4)C(C)(C)C)[Au]([S]([Au]4%44%54%13[Au]5%62%80([Au]%171%74([Au]1%59%615[Au]4([Au]%46%36%52%16[S]([Au]%40([Au]4%45%48%50[Au]([S]4c4ccc(cc4)C(C)(C)C)[S]([Au]4%22%47%49[Au]5%20%23([Au]%27%29([Au]%26%28%309[S]%68c6ccc(cc6)C(C)(C)C)([Au]6%2145[Au]([S]6c4ccc(cc4)C(C)(C)C)[S]7c4ccc(cc4)C(C)(C)C)[S]([Au][S]%42c4ccc(cc4)C(C)(C)C)c4ccc(cc4)C(C)(C)C)[S]([Au]%10[S]%76c4ccc(cc4)C(C)(C)C)c4ccc(cc4)C(C)(C)C)c4ccc(cc4)C(C)(C)C)[S]([Au][S]%53c4ccc(cc4)C(C)(C)C)c4ccc(cc4)C(C)(C)C)c4ccc(cc4)C(C)(C)C)([S]%41c4ccc(cc4)C(C)(C)C)[S]1c1ccc(cc1)C(C)(C)C)[S]([Au][S]([Au]1%75%25%77[Au]%71([S]([Au]1[S]%69c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)[S]%79c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)[S]([Au][S]%39c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)[S]3c1ccc(cc1)C(C)(C)C)[S]%78c1ccc(cc1)C(C)(C)C)[S]%60c1ccc(cc1)C(C)(C)C)[S]%35c1ccc(cc1)C(C)(C)C)[S]([Au]2[S]%57c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)[S]%51c1ccc(cc1)C(C)(C)C)[S]%24c1ccc(cc1)C(C)(C)C
Title of publication	Atomic Structure of Self-Assembled Monolayer of Thiolates on a Tetragonal Au92 Nanocrystal.
Authors of publication	Zeng, Chenjie; Liu, Chong; Chen, Yuxiang; Rosi, Nathaniel L.; Jin, Rongchao
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	28
Pages of publication	8710 - 8713
a	45.3 ± 0.0011 Å
b	28.6539 ± 0.0007 Å
c	88.045 ± 0.002 Å
α	90°
β	90.94 ± 0.002°
γ	90°
Cell volume	114269 ± 5 Å³
Cell temperature	230 ± 2 K
Ambient diffraction temperature	230 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1682
Residual factor for significantly intense reflections	0.108
Weighted residual factors for significantly intense reflections	0.3139
Weighted residual factors for all reflections included in the refinement	0.3737
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
240978 (current)	2019-11-25	cif/ Adding structures of 4130578 via cif-deposit CGI script.	4130578.cif