Crystallography Open Database

Information card for entry 7117256

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Coordinates	7117256.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	5.2639 ± 0.0009 Å
b	6.2567 ± 0.0009 Å
c	8.0155 ± 0.001 Å
α	103.858 ± 0.012°
β	98.504 ± 0.012°
γ	99.75 ± 0.013°
Cell volume	247.65 ± 0.07 Å³
Cell temperature	190 ± 0.14 K
Ambient diffraction temperature	190 ± 0.14 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	0.0911
Residual factor for significantly intense reflections	0.0818
Weighted residual factors for significantly intense reflections	0.2496
Weighted residual factors for all reflections included in the refinement	0.2681
Goodness-of-fit parameter for all reflections included in the refinement	1.116
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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