Crystallography Open Database

Information card for entry 1550716

Preview

Coordinates	1550716.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1_-25C
Formula	C27 H19 Au Cl N
Calculated formula	C27 H19 Au Cl N
SMILES	[Au](C#[N]c1ccc(Cl)cc1)C(=C(c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Anisotropic strain release in a thermosalient crystal: Correlation between the microscopic orientation of molecular rearrangements and the macroscopic mechanical motion
Authors of publication	Seki, Tomohiro; Mashimo, Takaki; Ito, Hajime
Journal of publication	Chemical Science
Year of publication	2019
a	12.358 ± 0.0003 Å
b	11.0601 ± 0.0002 Å
c	17.0928 ± 0.0004 Å
α	90°
β	108.556 ± 0.003°
γ	90°
Cell volume	2214.8 ± 0.09 Å³
Cell temperature	248 K
Ambient diffraction temperature	248 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0349
Residual factor for significantly intense reflections	0.0253
Weighted residual factors for significantly intense reflections	0.0664
Weighted residual factors for all reflections included in the refinement	0.0706
Goodness-of-fit parameter for all reflections included in the refinement	0.984
Diffraction radiation probe	x-ray
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
214027 (current)	2019-03-07	cif/ Adding structures of 1550713, 1550714, 1550715, 1550716, 1550717, 1550718, 1550719, 1550720 via cif-deposit CGI script.	1550716.cif