Crystallography Open Database

Information card for entry 4024176

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Structure parameters

Formula	C19 H31 Cl3 O6
Calculated formula	C19 H31 Cl3 O6
SMILES	O1OC2(OOC3(OOC41CCCCC4)CCCCC3)CCCCC2.C(Cl)(Cl)Cl
Title of publication	New Preparation of 1,2,4,5,7,8-Hexaoxonanes
Authors of publication	Alexander O. Terent'ev; Maxim M. Platonov; Eduard J. Sonneveld; Rene Peschar; Vladimir V. Chernyshev; Zoya A. Starikova; Gennady I. Nikishin
Journal of publication	Journal of Organic Chemistry
Year of publication	2007
Journal volume	72
Pages of publication	7237 - 7243
a	14.64 ± 0.006 Å
b	14.217 ± 0.006 Å
c	10.196 ± 0.004 Å
α	90°
β	92.542 ± 0.007°
γ	90°
Cell volume	2120.2 ± 1.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0338
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0856
Weighted residual factors for all reflections included in the refinement	0.0871
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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