Crystallography Open Database

Information card for entry 7242695

Preview

Structure parameters

Formula	C14 H11 F N2 O2
Calculated formula	C14 H11 F N2 O2
SMILES	O=C(Nc1c(cccc1)C(=O)N)c1c(F)cccc1
Title of publication	Competing HB acceptors: an extensive NMR investigations corroborated by single crystal XRD and DFT calculations
Authors of publication	Tiwari, Surbhi; Arya, Neeru; Mishra, Sandeep Kumar; Suryaprakash, N.
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	25
Pages of publication	15195 - 15202
a	7.4017 ± 0.0004 Å
b	9.1653 ± 0.0004 Å
c	9.6034 ± 0.0004 Å
α	97.121 ± 0.002°
β	98.953 ± 0.002°
γ	106.99 ± 0.003°
Cell volume	605.48 ± 0.05 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0683
Residual factor for significantly intense reflections	0.0633
Weighted residual factors for significantly intense reflections	0.1959
Weighted residual factors for all reflections included in the refinement	0.2021
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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/7242695.html