Crystallography Open Database

Information card for entry 7112613

Preview

Coordinates	7112613.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H44 F14 N8 O3
Calculated formula	C60 H44 F14 N8 O3
SMILES	c12c3c4c(cc(c3nc(n1)C(F)(F)C(F)(F)C(F)(F)F)c1cnccc1)c1cc(c3c5c1c(c4cc2c1cnccc1)cc(c5nc(n3)C(F)(F)C(F)(F)C(F)(F)F)c1cnccc1)c1cnccc1.C1CCCO1.C1CCCO1.C1CCCO1
Title of publication	Highly emissive water-soluble tetraazaperopyrenes as fluorescent markers
Authors of publication	Lena Hahn; Simin Oz; Hubert Wadepohl; Lutz H. Gade
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	4941
a	21.096 ± 0.01 Å
b	11.551 ± 0.005 Å
c	22.445 ± 0.01 Å
α	90°
β	108.873 ± 0.011°
γ	90°
Cell volume	5175 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0798
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1328
Weighted residual factors for all reflections included in the refinement	0.1454
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112613.cif
180240	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/26.	7112613.cif
111483	2014-04-23	cif/ Adding structures of 7112612, 7112613 via cif-deposit CGI script.	7112613.cif