Crystallography Open Database

Information card for entry 7218973

Preview

Coordinates	7218973.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H16 F4 N2 O4
Calculated formula	C24 H16 F4 N2 O4
SMILES	n1ccc(cc1)c1ccncc1.OC(=O)c1c(c(ccc1)F)F.Fc1c(cccc1F)C(=O)O
Title of publication	IR spectroscopy as a probe for C‒H⋯X hydrogen bonded supramolecular synthons
Authors of publication	Saha, Subhankar; Rajput, Lalit; Joseph, Sumy; Mishra, Manish Kumar; Ganguly, Somnath; Desiraju, Gautam R.
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	6
Pages of publication	1273
a	6.916 ± 0.004 Å
b	6.922 ± 0.004 Å
c	11.215 ± 0.008 Å
α	88.869 ± 0.017°
β	88.15 ± 0.02°
γ	72.09 ± 0.02°
Cell volume	510.6 ± 0.6 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	0.0543
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1458
Weighted residual factors for all reflections included in the refinement	0.1501
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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