Crystallography Open Database

Information card for entry 4519395

4519394 << 4519395 >> 4519396

Preview

Coordinates	4519395.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H45 N Si2
Calculated formula	C51 H45 N Si2
SMILES	[Si](c1cc2c(c(c3cc4c(c(c5cccnc5c4cc3c2cc1[Si](C)(C)C)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)(C)(C)C
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	11.0371 ± 0.0006 Å
b	13.4132 ± 0.0007 Å
c	15.606 ± 0.0009 Å
α	70.893 ± 0.002°
β	73.798 ± 0.002°
γ	74.546 ± 0.002°
Cell volume	2057 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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	0.0414
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0918
Weighted residual factors for all reflections included in the refinement	0.0952
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
274251 (current)	2022-04-03	cif/ Adding structures of 4519395 via cif-deposit CGI script.	4519395.cif