Crystallography Open Database

Information card for entry 1566962

Preview

Coordinates	1566962.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4,10_N2PXX
Formula	C18 H8 N2 O2
Calculated formula	C18 H8 N2 O2
SMILES	c12c3cccc1ncc1c2c2c4c(cccc4ncc2O3)O1
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	11.589 ± 0.003 Å
b	3.7599 ± 0.0012 Å
c	14.384 ± 0.003 Å
α	90°
β	112.54 ± 0.03°
γ	90°
Cell volume	578.9 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.1251
Residual factor for significantly intense reflections	0.0899
Weighted residual factors for significantly intense reflections	0.2405
Weighted residual factors for all reflections included in the refinement	0.2993
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
275379 (current)	2022-05-13	cif/ Adding structures of 1566959, 1566960, 1566961, 1566962, 1566963, 1566964 via cif-deposit CGI script.	1566962.cif