Crystallography Open Database

Information card for entry 1567387

Preview

Coordinates	1567387.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H8 Au Br F4 N2
Calculated formula	C11 H8 Au Br F4 N2
SMILES	[Au](c1c(F)c(F)c(Br)c(F)c1F)=C1N(C=CN1C)C
Title of publication	Mechanical deformation and multiple thermal restoration of organic crystals: reversible multi-stage shape-changing effect with luminescence-color changes
Authors of publication	Feng, Chi; Seki, Tomohiro; Sakamoto, Shunichi; Sasaki, Toshiyuki; Takamizawa, Satoshi; Ito, Hajime
Journal of publication	Chemical Science
Year of publication	2022
Journal volume	13
Journal issue	33
Pages of publication	9544 - 9551
a	7.6985 ± 0.0005 Å
b	15.3528 ± 0.0008 Å
c	12.9738 ± 0.0008 Å
α	90°
β	120.533 ± 0.009°
γ	90°
Cell volume	1320.79 ± 0.18 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	6
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	0.0956
Residual factor for significantly intense reflections	0.0714
Weighted residual factors for significantly intense reflections	0.2079
Weighted residual factors for all reflections included in the refinement	0.2239
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
277661 (current)	2022-09-06	cif/ Updating files of 1567382, 1567383, 1567384, 1567385, 1567386, 1567387 Original log message: Adding full bibliography for 1567382--1567387.cif.	1567387.cif
276910	2022-07-24	cif/ Adding structures of 1567382, 1567383, 1567384, 1567385, 1567386, 1567387 via cif-deposit CGI script.	1567387.cif