Crystallography Open Database

Information card for entry 7112240

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Original paper (by DOI)	HTML

Structure parameters

Common name	90K
Formula	C14 H30 I2 O6
Calculated formula	C14 H30 I2 O6
SMILES	C1OCCOCCOCCOCCOCCOC1.CI.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	8.9459 ± 0.0004 Å
b	8.4921 ± 0.0003 Å
c	14.2485 ± 0.0005 Å
α	90°
β	107.082 ± 0.002°
γ	90°
Cell volume	1034.7 ± 0.07 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.0165
Residual factor for significantly intense reflections	0.0154
Weighted residual factors for significantly intense reflections	0.0386
Weighted residual factors for all reflections included in the refinement	0.0391
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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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