Crystallography Open Database

Information card for entry 1566960

Preview

Coordinates	1566960.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3,9_N2PXX
Formula	C18 H12 N2 O4
Calculated formula	C18 H12 N2 O4
SMILES	c12c3ccc4c2c(ccn4)Oc2c1c1c(ccnc1cc2)O3.O.O
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	7.5646 ± 0.0006 Å
b	3.6755 ± 0.0003 Å
c	23.933 ± 0.002 Å
α	90°
β	95.995 ± 0.008°
γ	90°
Cell volume	661.79 ± 0.09 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0877
Residual factor for significantly intense reflections	0.0758
Weighted residual factors for significantly intense reflections	0.2203
Weighted residual factors for all reflections included in the refinement	0.2465
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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.	1566960.cif