Crystallography Open Database

Information card for entry 7112241

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Original paper (by DOI)	HTML

Structure parameters

Common name	273K
Formula	C14 H30 I2 O6
Calculated formula	C14 H30 I2 O6
SMILES	C1COCCOCCOCCOCCOCCO1.IC.CI
Title of publication	Uniaxial negative thermal expansion facilitated by weak host-guest interactions
Authors of publication	Emile R. Engel; Vincent J. Smith; Charl X. Bezuidenhout; Leonard J. Barbour
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	4238
a	9.0683 ± 0.0003 Å
b	8.6955 ± 0.0002 Å
c	14.2945 ± 0.0005 Å
α	90°
β	106.751 ± 0.002°
γ	90°
Cell volume	1079.34 ± 0.06 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Ambient diffracton pressure	101.3 kPa
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0512
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0797
Weighted residual factors for all reflections included in the refinement	0.0878
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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