Crystallography Open Database

Information card for entry 1548829

Preview

Coordinates	1548829.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C260 H338 Au42 S26
Calculated formula	C260 H338 Au42 S26
SMILES	[Au]1234567[Au]89%10%11%12[Au]%13%14%15%16%17%181[Au]1%19%20%21%22[Au]%23%24%252[Au]2%26%273[Au]348%131%23[Au]1%19([Au]49%14([Au]([S]1c1ccc(cc1)C(C)(C)C)[S]([Au]189%13%14[Au]%10%154[S]([Au]4[Au]%10%15%199([Au]9%23%28%29%30%311[Au]1%32%33%34%16%20[Au]%16%20%35%24[Au]%24%36%37%385[Au]56%11([Au]2([S]%12c2ccc(cc2)C(C)(C)C)[S]([Au]%26[S]%35c2ccc(cc2)C(C)(C)C)c2ccc(cc2)C(C)(C)C)[Au]7%178%1091%24[Au]126%23%32%16%36[Au]7%37([Au]89%101[Au]1%11%15%287[Au]7%19([Au]%12%15%29([Au]%13([S]7c7ccc(cc7)C(C)(C)C)[S]([Au]%18%21%14%33[Au]7%31%15([Au]%13%3021%12[Au]8([Au]1%34%2067[Au]([S]%25c2ccc(cc2)C(C)(C)C)[S]1c1ccc(cc1)C(C)(C)C)([S]%13c1ccc(cc1)C(C)(C)C)[S]([Au]9[S]%38c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)[S]([Au][S]%22c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)[S]([Au][S]([Au][S]%10c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)[S]%11c1ccc(cc1)C(C)(C)C)[S]([Au][S]5c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)[S]4c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)[S]([Au][S]([Au][S]%27c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)[S]3c1ccc(cc1)C(C)(C)C
Title of publication	Is the kernel-staples match a key-lock match?
Authors of publication	Zhuang, Shengli; Liao, Lingwen; Zhao, Yan; Yuan, Jinyun; Yao, Chuanhao; Liu, Xu; Li, Jin; Deng, Haiteng; Yang, Jinlong; Wu, Zhikun
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	9
Pages of publication	2437 - 2442
a	24.328 ± 0.002 Å
b	24.845 ± 0.003 Å
c	32.217 ± 0.003 Å
α	67.732 ± 0.003°
β	76.94 ± 0.002°
γ	84.496 ± 0.003°
Cell volume	17553 ± 3 Å³
Cell temperature	173 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	0.1144
Residual factor for significantly intense reflections	0.0619
Weighted residual factors for significantly intense reflections	0.1493
Weighted residual factors for all reflections included in the refinement	0.1764
Goodness-of-fit parameter for all reflections included in the refinement	0.976
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1548829.cif
228796	2019-11-17	cif/ Updating files of 1548829 Original log message: Adding full bibliography for 1548829.cif.	1548829.cif
205858	2018-01-30	cif/ Adding structures of 1548829 via cif-deposit CGI script.	1548829.cif