Crystallography Open Database

Information card for entry 4513603

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Coordinates	4513603.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	THF clathrate hydrate type sII
Chemical name	Tetrahydrofurane clathrate hydrate type sII
Formula	C4 H42 O18
Calculated formula	C4 H34 O18
Title of publication	Pyrrolidine and Its Hydrates in the Solid State
Authors of publication	Dobrzycki, Lukasz; Taraszewska, Paulina; Boese, Roland; Cyrański, Michał K.
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	10
Pages of publication	4804
a	17.2166 ± 0.0011 Å
b	17.2166 ± 0.0011 Å
c	17.2166 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	5103.2 ± 0.6 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 2 K
Number of distinct elements	3
Space group number	227
Hermann-Mauguin space group symbol	F d -3 m :2
Hall space group symbol	-F 4vw 2vw 3
Residual factor for all reflections	0.0493
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1263
Weighted residual factors for all reflections included in the refinement	0.1307
Goodness-of-fit parameter for all reflections included in the refinement	1.127
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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