Crystallography Open Database

Information card for entry 4123543

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Coordinates	4123543.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C520 H672 Au133 S52
Calculated formula	C400 Au133 S52
SMILES	c1(ccc(cc1)CC)[S]1[Au]234[Au]5[Au]6789[Au]%10%11%12%13%14%15%16%17%18%19[Au]%20%21%22[Au]%2328[Au]28[S]([Au]%24[S](c%25ccc(cc%25)C(C)C)[Au]%25%26%27[Au]%28%29%20%24[Au]%20%242[Au]2%30[Au]%31%32%33%34[Au]%35%36%37%38%12[Au]%12%39%28[Au]%29%242[S]([Au][S](c2ccc(cc2)C(C)(C)C)[Au]2%39[Au]%22[Au]%22%24%28%29[S]([Au][S](c%39ccc(cc%39)CC)[Au]%39%40%41[Au]%42%43%44%45[Au]%46%47%48%15[Au]%15%49%50[Au]%51%52%53%17[Au]%17%54%55%11[Au]%11%56%57%58[Au]%59%60%61%10[Au]%10%62%636[Au]6%64[S]([Au][S]([Au]%65%20[Au]%20%667[Au]7%67[S]([Au][S]([Au]%33[Au]%33%68%65%67[Au]%65%67%607[Au]7%59[Au]%59%62%64[S](c%60ccc(cc%60)CC)[Au][S]([Au]%60%62%647[Au]7%69%61[Au]%61%11[S](c%11ccc(cc%11)C)[Au]%64[S](c%11ccc(cc%11)C(C)(C)C)[Au]%11%64%62[Au]%62%70%71%72[Au]%73%74%14[Au]%60[Au]%14%67[S](c%60ccc(cc%60)C(C)(C)C)[Au][S]([Au]%60%67%75[Au]%32([S]([Au][S]%30c%30ccc(cc%30)C(C)C)c%30ccc(cc%30)C(C)C)[Au]%30%32%60[Au]%60%76[S]([Au][S]([Au]%40%43[Au]%40%43%44[S]([Au][S](c%44ccc(cc%44)CC)[Au]%44%77([Au]%78[Au]%79%187%62[Au]7%18%62%80[Au]%81%82[Au]%83%84%15%52[Au]%15[Au]%52%85%51%17[Au]%17%51[S]([Au][S]([Au]%86%85[Au]%85%797([Au]%80%81%86[S]([Au][S]([Au]%50%78%82)c7ccc(cc7)C)c7ccc(cc7)C)[Au]7%58[S]([Au][S]([Au]%56%63%59([Au]5%106[S]([Au]1)C)[Au]15%57[S](c6ccc(cc6)C(C)(C)C)[Au][S](c6ccccc6)[Au]%52[Au]6%5575[Au]57[Au]%10%50%52%55[Au]%56%57%58%19[Au]4[Au]7([S]([Au][S]([Au]%515%55[Au]4%17%10%56[Au]5%84[S]([Au][S]([Au]7%41%45%43[Au]%10%535([Au]5%16%42([Au]%16%22%57[Au]%17%10[S]([Au]%29[S](c%10ccc(cc%10)C(C)(C)C)[Au]%10%27%28[Au]%19%21%26%58[Au]3%25([S](c3ccc(cc3)C(C)C)[Au][S](c3ccc(cc3)C)[Au]%238%20)[Au]%50%10%19[S](c3ccc(cc3)CC)[Au]%52[S]([Au]4%16%17)c3ccc(cc3)C(C)C)c3ccc(cc3)C)[Au]%24%39[Au]3%3625[Au]2%38%12%76[Au]%34[S]([Au][S]([Au]32[Au]%37%46%60[Au]23[S](c4ccc(cc4)C)[Au][S](c4ccc(cc4)C(C)C)[Au]%72%77([Au]4%11%70[S](c5ccc(cc5)C(C)C)[Au]([S]([Au]%302[Au]%48%73%443)c2ccc(cc2)C)[Au]%74%75%324[Au]%68%14%67[Au]%13%31%35%66%33%65)[Au]%64%71%18[S](c2ccc(cc2)CC)[Au]%62[S]([Au]%69%61%85)c2ccc(cc2)C(C)C)c2ccc(cc2)C(C)C)c2ccccc2)[Au]%49%837[S](c2ccc(cc2)C(C)(C)C)[Au][S]%15c2ccccc2)c2ccccc2)c2ccc(C(C)(C)C)cc2)c2ccc(cc2)C)c2ccc(cc2)C)[Au]9%5416)c1ccccc1)c1ccc(cc1)C(C)(C)C)c1ccccc1)c1ccccc1)[Au]%47%40)C)c1ccc(cc1)CC)c1ccc(cc1)CC)c1ccc(cc1)C(C)C)c1ccccc1)c1ccccc1)c1ccc(cc1)C(C)C)c1ccc(cc1)CC)c1ccc(cc1)CC)c1ccccc1)c1ccc(cc1)C(C)C)c1ccc(cc1)C
Title of publication	Au133(SPh-tBu)52 Nanomolecules: X-ray Crystallography, Optical, Electrochemical, and Theoretical Analysis.
Authors of publication	Dass, Amala; Theivendran, Shevanuja; Nimmala, Praneeth Reddy; Kumara, Chanaka; Jupally, Vijay Reddy; Fortunelli, Alessandro; Sementa, Luca; Barcaro, Giovanni; Zuo, Xiaobing; Noll, Bruce C.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	14
Pages of publication	4610 - 4613
a	48.626 ± 0.006 Å
b	38.971 ± 0.005 Å
c	40.431 ± 0.005 Å
α	90°
β	90.252 ± 0.004°
γ	90°
Cell volume	76616 ± 17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1591
Residual factor for significantly intense reflections	0.0841
Weighted residual factors for significantly intense reflections	0.227
Weighted residual factors for all reflections included in the refinement	0.2829
Goodness-of-fit parameter for all reflections included in the refinement	1.327
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
179037 (current)	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 4/12/35.	4123543.cif
138239	2015-06-05	cif/ Updating files of 4123543 Original log message: Adding full bibliography for 4123543.cif.	4123543.cif
134677	2015-04-04	cif/ Adding structures of 4123543 via cif-deposit CGI script.	4123543.cif