Crystallography Open Database

Information card for entry 7102125

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Coordinates	7102125.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,3,5-tris(1H-tetrazol-5-yl)methyl-2,4,6-triethyl benzene
Formula	C19 H30 N12 O2
Calculated formula	C19 H30 N12 O2
Title of publication	A shape-dependent hydrophobic effect for tetrazoles.
Authors of publication	Mahnke, Devin J; McDonald, Robert; Hof, Fraser
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2007
Journal issue	36
Pages of publication	3738 - 3740
a	11.9746 ± 0.0007 Å
b	18.4624 ± 0.0011 Å
c	10.3004 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2277.2 ± 0.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	36
Hermann-Mauguin space group symbol	C m c 21
Hall space group symbol	C 2c -2
Residual factor for all reflections	0.0268
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0696
Weighted residual factors for all reflections included in the refinement	0.0709
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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