Crystallography Open Database

Information card for entry 7242706

Preview

Coordinates	7242706.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3ma
Formula	C18 H16 F N O
Calculated formula	C18 H16 F N O
SMILES	Fc1c2c(c(n(=O)c(c2C)Cc2ccccc2)C)ccc1
Title of publication	DCM self-trapping by the host deformation in flexible host‒guest molecules
Authors of publication	Miao, Le-Ping; Qi, Qi; Han, Xiang-Bin; Zhang, Wen
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	23
Pages of publication	4136 - 4142
a	8.5788 ± 0.0003 Å
b	11.5484 ± 0.0004 Å
c	15.5295 ± 0.0004 Å
α	71.665 ± 0.001°
β	76.089 ± 0.001°
γ	77.225 ± 0.001°
Cell volume	1399.8 ± 0.08 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0754
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1042
Weighted residual factors for all reflections included in the refinement	0.127
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
267130 (current)	2021-07-05	cif/ Updating files of 7242699, 7242700, 7242701, 7242702, 7242703, 7242704, 7242705, 7242706, 7242707, 7242708, 7242709, 7242710, 7242711, 7242712 Original log message: Adding full bibliography for 7242699--7242712.cif.	7242706.cif
264507	2021-04-25	cif/ Adding structures of 7242699, 7242700, 7242701, 7242702, 7242703, 7242704, 7242705, 7242706, 7242707, 7242708, 7242709, 7242710, 7242711, 7242712 via cif-deposit CGI script.	7242706.cif