Crystallography Open Database

Information card for entry 7239700

Preview

Coordinates	7239700.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 Cl N
Calculated formula	C9 H10 Cl0.5 N0.5
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	4.7609 ± 0.0005 Å
b	8.472 ± 0.001 Å
c	23.813 ± 0.002 Å
α	90°
β	92.392 ± 0.007°
γ	90°
Cell volume	959.64 ± 0.17 Å³
Cell temperature	250 K
Ambient diffraction temperature	250 K
Number of distinct elements	4
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0837
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for significantly intense reflections	0.1927
Weighted residual factors for all reflections included in the refinement	0.2033
Goodness-of-fit parameter for all reflections included in the refinement	1.112
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	7239700.cif
247688	2020-02-04	cif/ Updating files of 7239700, 7239701, 7239702, 7239703 Original log message: Adding full bibliography for 7239700--7239703.cif.	7239700.cif
246369	2020-01-01	cif/ Adding structures of 7239700, 7239701, 7239702, 7239703 via cif-deposit CGI script.	7239700.cif