Crystallography Open Database

Information card for entry 1529083

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Coordinates	1529083.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H68 N4 O2
Calculated formula	C68 H68 N4 O2
Title of publication	A crystalline sponge based on dispersive forces suitable for X-ray structure determination of included molecular guests
Authors of publication	Sanna, Elena; Escudero-Adán, Eduardo C.; Bauzá, Antonio; Ballester, Pablo; Frontera, Antonio; Rotger, Carmen; Costa, Antonio
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	10
Pages of publication	5466
a	35.119 ± 0.008 Å
b	5.8515 ± 0.0013 Å
c	28.129 ± 0.006 Å
α	90°
β	96.944 ± 0.005°
γ	90°
Cell volume	5738 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1489
Residual factor for significantly intense reflections	0.1199
Weighted residual factors for significantly intense reflections	0.3229
Weighted residual factors for all reflections included in the refinement	0.34
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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