Crystallography Open Database

Information card for entry 1564550

Preview

Coordinates	1564550.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H6 Cl2
Calculated formula	C7 H6 Cl2
SMILES	Clc1ccc(cc1)CCl
Title of publication	4-Chlorobenzyl Chloride
Authors of publication	Aitken, R. Alan; Slawin, Alexandra M. Z.
Journal of publication	Molbank
Year of publication	2021
Journal volume	2021
Journal issue	3
Pages of publication	M1265
a	9.1724 ± 0.0014 Å
b	17.714 ± 0.004 Å
c	4.444 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	722.1 ± 0.2 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	3
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	0.1195
Residual factor for significantly intense reflections	0.0734
Weighted residual factors for significantly intense reflections	0.1874
Weighted residual factors for all reflections included in the refinement	0.2261
Goodness-of-fit parameter for all reflections included in the refinement	0.983
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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