Crystallography Open Database

Information card for entry 7247121

Preview

Coordinates	7247121.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H12 F6 N3
Calculated formula	C21 H12 F6 N3
SMILES	FC(F)(F)c1c(N2c3cc(ccc3N=C(c3ccccc3)[N]2)C(F)(F)F)cccc1
Title of publication	Thermally induced dimensionality changes in derivatives of a "super stable" Blatter radical.
Authors of publication	Camargo, Bruno; Zajcewa, Irina; Pietrzak, Anna; Obijalska, Emilia; Szczytko, Jacek; Kaszyński, Piotr
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2023
Journal volume	25
Journal issue	34
Pages of publication	22813 - 22818
a	7.9593 ± 0.0002 Å
b	9.5462 ± 0.0002 Å
c	13.0766 ± 0.0003 Å
α	87.499 ± 0.003°
β	78.856 ± 0.002°
γ	66.872 ± 0.001°
Cell volume	895.92 ± 0.04 Å³
Cell temperature	99.9 ± 0.4 K
Ambient diffraction temperature	99.9 ± 0.4 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	0.0359
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.088
Weighted residual factors for all reflections included in the refinement	0.09
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
286197 (current)	2023-09-05	cif/ Updating files of 7247120, 7247121 Original log message: Adding full bibliography for 7247120--7247121.cif.	7247121.cif
285425	2023-08-02	cif/ Adding structures of 7247120, 7247121 via cif-deposit CGI script.	7247121.cif