Crystallography Open Database

Information card for entry 7060714

Preview

Coordinates	7060714.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H15 F3 N2 O
Calculated formula	C17 H15 F3 N2 O
SMILES	FC(F)(F)C(=O)/C(=N/Nc1c(cc(cc1)C)C)c1ccccc1
Title of publication	Studies of novel trifluoroacetylated diaryl hydrazone molecular photoswitches in solution and in the solid state
Authors of publication	Accorsi, Gianluca; Capodilupo, Agostina-Lina; Claramunt, Rosa María; Clarkson, Guy J.; Farrán, A.; Gatti, Francesco G.; León, Salvador; Venturi, Silvia
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	28
Pages of publication	12471 - 12478
a	8.14933 ± 0.00008 Å
b	10.51816 ± 0.00009 Å
c	36.3202 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3113.22 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0278
Residual factor for significantly intense reflections	0.0267
Weighted residual factors for significantly intense reflections	0.0688
Weighted residual factors for all reflections included in the refinement	0.0697
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
268841 (current)	2021-09-06	cif/ Updating files of 7060712, 7060713, 7060714 Original log message: Adding full bibliography for 7060712--7060714.cif.	7060714.cif
266284	2021-06-09	cif/ Adding structures of 7060712, 7060713, 7060714 via cif-deposit CGI script.	7060714.cif