Crystallography Open Database

Information card for entry 7112612

Preview

Coordinates	7112612.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H32 F26 N8 O12 S4
Calculated formula	C56 H32 F26 N8 O12 S4
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	10.5849 ± 0.0006 Å
b	9.807 ± 0.0004 Å
c	29.9716 ± 0.0013 Å
α	90°
β	99.183 ± 0.005°
γ	90°
Cell volume	3071.4 ± 0.3 Å³
Cell temperature	110 ± 1 K
Ambient diffraction temperature	110 ± 1 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	0.081
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.145
Weighted residual factors for all reflections included in the refinement	0.1584
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
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.	7112612.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.	7112612.cif
111483	2014-04-23	cif/ Adding structures of 7112612, 7112613 via cif-deposit CGI script.	7112612.cif