Crystallography Open Database

Information card for entry 7117261

Preview

Coordinates	7117261.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tribromomesitylene
Formula	C9 H9 Br3
Calculated formula	C9 H9 Br3
SMILES	Brc1c(C)c(Br)c(C)c(Br)c1C
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	7.7114 ± 0.0007 Å
b	9.0669 ± 0.0008 Å
c	9.0829 ± 0.0008 Å
α	119.802 ± 0.009°
β	106.864 ± 0.008°
γ	95.034 ± 0.007°
Cell volume	506.39 ± 0.11 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 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	0.0556
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0826
Weighted residual factors for all reflections included in the refinement	0.0911
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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