Crystallography Open Database

Information card for entry 4519394

4519393 << 4519394 >> 4519395

Preview

Coordinates	4519394.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H40 B Cl2 F4 N
Calculated formula	C60 H40 B Cl2 F4 N
SMILES	[n+]12cccc3c(c(c4cc5c(c(c6ccccc6c5c(c4c13)c(c2c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-].C(Cl)Cl
Title of publication	Computational, Mechanistic, and Experimental Insights into Regioselective Catalytic C-C Bond Activation in Linear 1-Aza-[3]triphenylene.
Authors of publication	Ulč, Jan; Asanuma, Yuya; Moss, Robert; Manca, Gabriele; Císařová, Ivana; Kotora, Martin
Journal of publication	ACS omega
Year of publication	2022
Journal volume	7
Journal issue	10
Pages of publication	8665 - 8674
a	8.5453 ± 0.0003 Å
b	22.0815 ± 0.0007 Å
c	24.6638 ± 0.0008 Å
α	90°
β	97.013 ± 0.001°
γ	90°
Cell volume	4619.1 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0436
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1074
Weighted residual factors for all reflections included in the refinement	0.1078
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
274250 (current)	2022-04-03	cif/ Adding structures of 4519394 via cif-deposit CGI script.	4519394.cif