Crystallography Open Database

Information card for entry 1566963

Preview

Coordinates	1566963.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3,9-N,N-PXX:DITFB
Formula	C24 H8 F4 I2 N2 O2
Calculated formula	C24 H8 F4 I2 N2 O2
SMILES	c1cc2c3c(n1)ccc1c3c3c(ccc4c3c(ccn4)O1)O2.Fc1c(I)c(F)c(F)c(I)c1F
Title of publication	Customising excitation properties of polycyclic aromatic hydrocarbons by rational positional heteroatom doping: the peri-xanthenoxanthene (PXX) case
Authors of publication	Valentini, Cataldo; Gowland, Duncan; Bezzu, C. Grazia; Romito, Deborah; Demitri, Nicola; Bonini, Nicola; Bonifazi, Davide
Journal of publication	Chemical Science
Year of publication	2022
a	4.2046 ± 0.0002 Å
b	6.7216 ± 0.0002 Å
c	18.2394 ± 0.0005 Å
α	94.632 ± 0.003°
β	93.684 ± 0.003°
γ	99.922 ± 0.003°
Cell volume	504.5 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0775
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.1171
Weighted residual factors for all reflections included in the refinement	0.127
Goodness-of-fit parameter for all reflections included in the refinement	0.956
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
275379 (current)	2022-05-13	cif/ Adding structures of 1566959, 1566960, 1566961, 1566962, 1566963, 1566964 via cif-deposit CGI script.	1566963.cif