Crystallography Open Database

Information card for entry 7112236

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Original paper (by DOI)	HTML

Structure parameters

Common name	210K
Formula	C14 H30 N2 O10
Calculated formula	C14 H30 N2 O10
SMILES	C1OCCOCCOCCOCCOCCOC1.CN(=O)=O.CN(=O)=O
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	9.2363 ± 0.0013 Å
b	8.0254 ± 0.0011 Å
c	13.7678 ± 0.0019 Å
α	90°
β	101.054 ± 0.002°
γ	90°
Cell volume	1001.6 ± 0.2 Å³
Cell temperature	210 ± 2 K
Ambient diffraction temperature	210 ± 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	0.0602
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1224
Weighted residual factors for all reflections included in the refinement	0.1311
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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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