Crystallography Open Database

Information card for entry 7051860

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Structure parameters

Common name	none
Chemical name	9,9'-(ethyne-1,2-diyl)difluoren-9-ol. 2(acetonitrile) clathrate
Formula	C32 H24 N2 O2
Calculated formula	C32 H24 N2 O2
SMILES	c1cccc2c1C(O)(C#CC1(O)c3ccccc3c3ccccc13)c1ccccc21.N#CC.N#CC
Title of publication	Selectivity and structure of mixed guest clathrates
Authors of publication	le Roex, Tanya; Nassimbeni, Luigi R.; Weber, Edwin
Journal of publication	New Journal of Chemistry
Year of publication	2008
Journal volume	32
Journal issue	5
Pages of publication	856
a	9.9567 ± 0.0001 Å
b	10.8079 ± 0.0002 Å
c	11.9167 ± 0.0002 Å
α	79.455 ± 0.001°
β	88.281 ± 0.001°
γ	83.363 ± 0.001°
Cell volume	1252.21 ± 0.03 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0546
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0918
Weighted residual factors for all reflections included in the refinement	0.1002
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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