Crystallography Open Database

Information card for entry 7246505

Preview

Coordinates	7246505.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H19 F N2 O
Calculated formula	C22 H19 F N2 O
SMILES	Fc1ccc(cc1)/C(=N/N=C(C)/c1ccc(Oc2ccccc2)cc1)C
Title of publication	Polar and non-polar stacking of perfectly aligned parallel beloamphiphile monolayers (PBAMs) of (PhO, F)-azine. The interplay of non-covalent interlayer interactions and unit cell polarity
Authors of publication	Bhoday, Harmeet; Kelley, Steven P.; Glaser, Rainer
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	15
Pages of publication	2175 - 2180
a	6.5274 ± 0.0003 Å
b	7.2009 ± 0.0003 Å
c	37.7553 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	1774.62 ± 0.13 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0281
Residual factor for significantly intense reflections	0.0278
Weighted residual factors for significantly intense reflections	0.078
Weighted residual factors for all reflections included in the refinement	0.0783
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
283212 (current)	2023-05-05	cif/ Updating files of 7246504, 7246505, 7246506, 7246507 Original log message: Adding full bibliography for 7246504--7246507.cif.	7246505.cif
282081	2023-03-28	cif/ Adding structures of 7246504, 7246505, 7246506, 7246507 via cif-deposit CGI script.	7246505.cif