Crystallography Open Database

Information card for entry 7242705

Preview

Coordinates	7242705.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 N O2
Calculated formula	C18 H15 N O2
SMILES	O=n1c(c(c2c(c1C)cccc2)C)C(=O)c1ccccc1
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	7.119 ± 0.0003 Å
b	20.3309 ± 0.0011 Å
c	9.5266 ± 0.0004 Å
α	90°
β	96.058 ± 0.002°
γ	90°
Cell volume	1371.14 ± 0.11 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1189
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1311
Weighted residual factors for all reflections included in the refinement	0.1651
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7242705.html