Crystallography Open Database

Information card for entry 7214315

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Coordinates	7214315.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H95 Ce3 N5 O89 S8
Calculated formula	C84 H95 Ce3 N5 O89 S8
Title of publication	A C-shaped p-sulfonatocalix[4]arene-based supermolecule exhibiting mutual-inclusion and bilayer insertion of dipicolinate
Authors of publication	Husain, Ahmad; Oliver, Clive L.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	18
Pages of publication	3749
a	14.8361 ± 0.0005 Å
b	36.0691 ± 0.0012 Å
c	23.6851 ± 0.0009 Å
α	90°
β	101.903 ± 0.001°
γ	90°
Cell volume	12402 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0689
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1181
Weighted residual factors for all reflections included in the refinement	0.1282
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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