Crystallography Open Database

Information card for entry 7246504

Preview

Coordinates	7246504.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	6.5339 ± 0.0003 Å
b	7.1569 ± 0.0003 Å
c	37.6943 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	1762.68 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 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	0.0547
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1051
Weighted residual factors for all reflections included in the refinement	0.1168
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	7246504.cif
282081	2023-03-28	cif/ Adding structures of 7246504, 7246505, 7246506, 7246507 via cif-deposit CGI script.	7246504.cif