Crystallography Open Database

Information card for entry 7225380

Preview

Coordinates	7225380.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	pentachloroethane
Formula	C2 H Cl5
Calculated formula	C2 H Cl5
SMILES	C(Cl)(Cl)(Cl)C(Cl)Cl
Title of publication	Halogen and hydrogen bonds in compressed pentachloroethane
Authors of publication	Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	28
Pages of publication	5393
a	9.5458 ± 0.0006 Å
b	11.3671 ± 0.0006 Å
c	6.4745 ± 0.0004 Å
α	90°
β	111.126 ± 0.007°
γ	90°
Cell volume	655.32 ± 0.07 Å³
Cell temperature	85 ± 0.5 K
Ambient diffraction temperature	85 ± 0.5 K
Number of distinct elements	3
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	0.0295
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0729
Weighted residual factors for all reflections included in the refinement	0.0739
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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