Crystallography Open Database

Information card for entry 7158567

Preview

Coordinates	7158567.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	8-Iodo-7-phenylpyreno[1,2-f]quinoxaline
Formula	C28 H15 I N2
Calculated formula	C28 H15 I N2
SMILES	Ic1c(c2c(c3nccnc13)c1ccc3cccc4ccc(c2)c1c34)c1ccccc1
Title of publication	Synthesis and crystal structure of pH-sensitive fluorescent pyrene-based double aza- and diaza[4]helicenes
Authors of publication	Tonkoglazova, Daria; Oryabinskaya, Lyubov M.; Shcherbatykh, Aleksandr; Gulevskaya, Anna V.
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2022
a	47.1826 ± 0.0003 Å
b	6.90335 ± 0.00005 Å
c	24.948 ± 0.0002 Å
α	90°
β	103.474 ± 0.0008°
γ	90°
Cell volume	7902.35 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.023
Residual factor for significantly intense reflections	0.0218
Weighted residual factors for significantly intense reflections	0.0596
Weighted residual factors for all reflections included in the refinement	0.0604
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
273581 (current)	2022-03-10	cif/ Adding structures of 7158566, 7158567 via cif-deposit CGI script.	7158567.cif