Crystallography Open Database

Information card for entry 1555019

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Structure parameters

Formula	C32 H4 F26 N4
Calculated formula	C32 H4 F26 N4
SMILES	c12c(C(F)(F)F)cc3c4c1c(c(cc4c1cc(c4c5c1c3cc(c5nc(n4)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)nc(n2)C(F)(F)C(F)(F)C(F)(F)F
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	6.15317 ± 0.00018 Å
b	9.3804 ± 0.0003 Å
c	13.8177 ± 0.0004 Å
α	103.878 ± 0.003°
β	100.265 ± 0.002°
γ	98.23 ± 0.003°
Cell volume	747.31 ± 0.04 Å³
Cell temperature	120 ± 1 K
Ambient diffraction temperature	120 ± 1 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	0.0314
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0801
Weighted residual factors for all reflections included in the refinement	0.0819
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1555019.cif
238273	2019-11-24	cif/ Adding structures of 1555018, 1555019 via cif-deposit CGI script.	1555019.cif