Crystallography Open Database

Information card for entry 7222055

7222054 << 7222055 >> 7222056

Preview

Coordinates	7222055.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(4-Fluorophenyl)-2-(4-fluorophenylamino)acetonitrile
Formula	C14 H10 F2 N2
Calculated formula	C14 H10 F2 N2
SMILES	C(#N)C(c1ccc(cc1)F)Nc1ccc(cc1)F
Title of publication	Synthesis, spectroscopic characterization, X-ray analysis and theoretical studies on the spectral features (FT-IR, 1H-NMR), chemical reactivity, NBO analyses of 2-(4-fluorophenyl)-2-(4-fluorophenylamino) acetonitrile, and its docking into IDO enzyme
Authors of publication	Brahmachari, Goutam; Kumar, Abhishek; Srivastava, Ambrish Kumar; Misra, Neeraj; Gupta, Vivek; Gangwar, Shashi; Kant, Rajni
Journal of publication	RSC Adv.
Year of publication	2015
a	7.3859 ± 0.0003 Å
b	13.247 ± 0.0006 Å
c	24.4599 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2393.18 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0771
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1257
Weighted residual factors for all reflections included in the refinement	0.1459
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

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7222055.cif
155495	2015-09-09	cif/ Adding structures of 7222055 via cif-deposit CGI script.	7222055.cif