Crystallography Open Database

Information card for entry 7117263

Preview

Coordinates	7117263.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	7.7631 ± 0.0007 Å
b	9.0805 ± 0.0008 Å
c	9.0999 ± 0.0008 Å
α	119.76 ± 0.009°
β	106.811 ± 0.008°
γ	95.019 ± 0.007°
Cell volume	512.06 ± 0.11 Å³
Cell temperature	262 ± 2 K
Ambient diffraction temperature	262 ± 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	0.0678
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.094
Weighted residual factors for all reflections included in the refinement	0.1079
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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