Crystallography Open Database

Information card for entry 7117267

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Coordinates	7117267.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	trichloromesitylene
Formula	C9 H9 Cl3
Calculated formula	C9 H9 Cl3
SMILES	Clc1c(C)c(Cl)c(c(Cl)c1C)C
Title of publication	A thermal expansion investigation of the melting point anomaly in trihalomesitylenes
Authors of publication	Viswanadha G. Saraswatula; Binoy K. Saha
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	9829
a	7.7076 ± 0.001 Å
b	8.801 ± 0.0008 Å
c	8.8248 ± 0.0008 Å
α	119.644 ± 0.01°
β	107.231 ± 0.01°
γ	96.278 ± 0.009°
Cell volume	472.73 ± 0.12 Å³
Cell temperature	226 ± 2 K
Ambient diffraction temperature	226 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0537
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.0997
Weighted residual factors for all reflections included in the refinement	0.1096
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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