Crystallography Open Database

Information card for entry 1555018

Preview

Coordinates	1555018.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H112 F14 N4 Sn4
Calculated formula	C76 H112 F14 N4 Sn4
SMILES	c12c(cc3c4c1c(nc(n2)C(F)(F)C(F)(F)C(F)(F)F)c(cc4c1cc(c2c4c1c3cc(c4nc(n2)C(F)(F)C(F)(F)C(F)(F)F)[Sn](CCCC)(CCCC)CCCC)[Sn](CCCC)(CCCC)CCCC)[Sn](CCCC)(CCCC)CCCC)[Sn](CCCC)(CCCC)CCCC
Title of publication	Tetralithiated tetraazaperopyrene as a key intermediate for the synthesis of functionalized derivatives.
Authors of publication	Hahn, Lena; Wadepohl, Hubert; Gade, Lutz H.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	9
Pages of publication	2266 - 2269
a	10.7975 ± 0.0005 Å
b	11.121 ± 0.0004 Å
c	17.986 ± 0.0005 Å
α	82.945 ± 0.002°
β	76.059 ± 0.003°
γ	70.925 ± 0.004°
Cell volume	1978.74 ± 0.14 Å³
Cell temperature	115 ± 1 K
Ambient diffraction temperature	115 ± 1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0704
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1497
Weighted residual factors for all reflections included in the refinement	0.1612
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
238273 (current)	2019-11-24	cif/ Adding structures of 1555018, 1555019 via cif-deposit CGI script.	1555018.cif