Crystallography Open Database

Information card for entry 7118966

Preview

Coordinates	7118966.cif
External links	PubChem

Structure parameters

Formula	C7 H5 Cl O
Calculated formula	C7 H5 Cl O
SMILES	ClC(=O)c1ccccc1
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	7.4704 ± 0.0005 Å
b	3.9581 ± 0.0002 Å
c	22.3439 ± 0.0012 Å
α	90°
β	93.566 ± 0.003°
γ	90°
Cell volume	659.4 ± 0.07 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0559
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.1507
Weighted residual factors for all reflections included in the refinement	0.1544
Goodness-of-fit parameter for all reflections included in the refinement	1.112
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.	7118966.cif
183168	2016-05-31	cif/ Adding structures of 7118962, 7118963, 7118964, 7118965, 7118966, 7118967 via cif-deposit CGI script.	7118966.cif