Crystallography Open Database

Information card for entry 7239701

Preview

Coordinates	7239701.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 N O2
Calculated formula	C22 H22 N O2
Title of publication	Supramolecular synthesis with N-hetero-tolanes: liquid crystals and hydrogen-bonded and halogen-bonded co-crystals
Authors of publication	Flores, Linda; López Duarte, Ismael; Gómez-Lor, Berta; Gutierrez-Puebla, Enrique; Hennrich, Gunther
Journal of publication	CrystEngComm
Year of publication	2020
Journal volume	22
Journal issue	3
Pages of publication	416 - 419
a	5.9346 ± 0.0006 Å
b	11.9374 ± 0.0014 Å
c	13.4258 ± 0.0015 Å
α	73.485 ± 0.009°
β	85.966 ± 0.008°
γ	82.697 ± 0.008°
Cell volume	903.91 ± 0.18 Å³
Cell temperature	250 K
Ambient diffraction temperature	250 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1615
Residual factor for significantly intense reflections	0.1032
Weighted residual factors for significantly intense reflections	0.2683
Weighted residual factors for all reflections included in the refinement	0.3299
Goodness-of-fit parameter for all reflections included in the refinement	1.12
Diffraction radiation probe	x-ray
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
257492 (current)	2020-10-06	cif/ Updating files of 7239700, 7239701, 7239702, 7239703 Original log message: Adding full bibliography for 7239700--7239703.cif.	7239701.cif
247688	2020-02-04	cif/ Updating files of 7239700, 7239701, 7239702, 7239703 Original log message: Adding full bibliography for 7239700--7239703.cif.	7239701.cif
246369	2020-01-01	cif/ Adding structures of 7239700, 7239701, 7239702, 7239703 via cif-deposit CGI script.	7239701.cif