Crystallography Open Database

Information card for entry 1549456

Preview

Coordinates	1549456.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C132 H112 Au6 B2 F8 N2 O P6
Calculated formula	C132 H112 Au6 B2 F8 N2 O P6
SMILES	[Au]([P](c1ccccc1)(c1ccccc1)c1ccccc1)[N]([Au][P](c1ccccc1)(c1ccccc1)c1ccccc1)([Au][P](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc2ccccc2c1c1c([N]([Au][P](c2ccccc2)(c2ccccc2)c2ccccc2)([Au][P](c2ccccc2)(c2ccccc2)c2ccccc2)[Au][P](c2ccccc2)(c2ccccc2)c2ccccc2)ccc2ccccc12.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O(CC)CC
Title of publication	Temperature dependent chiroptical response of sigmoidal gold clusters: probing the stability of chiral metal clusters.
Authors of publication	Guo, Ping; Yang, Biao; Zhang, Li; Zhao, Liang
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	25
Pages of publication	5614 - 5622
a	13.7644 ± 0.0001 Å
b	24.8987 ± 0.0002 Å
c	35.6022 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	12201.4 ± 0.15 Å³
Cell temperature	173.01 ± 0.1 K
Ambient diffraction temperature	173.01 ± 0.1 K
Number of distinct elements	8
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0629
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.1598
Weighted residual factors for all reflections included in the refinement	0.1607
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
228758 (current)	2019-11-17	cif/ Updating files of 1549456 Original log message: Adding full bibliography for 1549456.cif.	1549456.cif
207974	2018-05-25	cif/ Adding structures of 1549456 via cif-deposit CGI script.	1549456.cif