Crystallography Open Database

Information card for entry 7118965

Preview

Coordinates	7118965.cif
External links	PubChem

Structure parameters

Formula	C7 H4 Cl F O
Calculated formula	C7 H4 Cl F O
SMILES	ClC(=O)c1c(F)cccc1
Title of publication	'Conformational lock' via unusual intramolecular C-F^...^O[double bond, length as m-dash]C and C-H^...^Cl-C parallel dipoles observed in in situ cryocrystallized liquids
Authors of publication	Dhananjay Dey; Subhrajyoti Bhandary; Abhishek Sirohiwal; Venkatesha R. Hathwar; Deepak Chopra
Journal of publication	Chem.Commun.
Year of publication	2016
Journal volume	52
Pages of publication	7225
a	13.8205 ± 0.0006 Å
b	12.5452 ± 0.0006 Å
c	3.8197 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	662.26 ± 0.06 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0323
Residual factor for significantly intense reflections	0.0268
Weighted residual factors for significantly intense reflections	0.0601
Weighted residual factors for all reflections included in the refinement	0.0673
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7118965.cif
183168	2016-05-31	cif/ Adding structures of 7118962, 7118963, 7118964, 7118965, 7118966, 7118967 via cif-deposit CGI script.	7118965.cif