Crystallography Open Database

Information card for entry 7117254

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Coordinates	7117254.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Hexamethylbenzene
Formula	C12 H18
Calculated formula	C12 H18
SMILES	c1(c(c(C)c(c(c1C)C)C)C)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	5.246 ± 0.0005 Å
b	6.1956 ± 0.0007 Å
c	7.9824 ± 0.0007 Å
α	103.859 ± 0.009°
β	98.602 ± 0.008°
γ	100.131 ± 0.009°
Cell volume	242.93 ± 0.04 Å³
Cell temperature	118 ± 2 K
Ambient diffraction temperature	118 ± 2 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0763
Residual factor for significantly intense reflections	0.0702
Weighted residual factors for significantly intense reflections	0.214
Weighted residual factors for all reflections included in the refinement	0.2237
Goodness-of-fit parameter for all reflections included in the refinement	1.135
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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