Crystallography Open Database

Information card for entry 7212853

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Coordinates	7212853.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C158 H190 Ba3 N10 O87 S14
Calculated formula	C158 H126 Ba3 N10 O87 S14
Title of publication	A solid-state molecular capsule based on p-sulfonatocalix[7]arene and dicationic Diquat guest
Authors of publication	Erra, Loredana; Tedesco, Consiglia; Vaughan, Gavin; Brunelli, Michela; Troisi, Francesco; Gaeta, Carmine; Neri, Placido
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	11
Pages of publication	3463
a	35.61 ± 0.005 Å
b	17.813 ± 0.002 Å
c	32.235 ± 0.004 Å
α	90°
β	112.749 ± 0.009°
γ	90°
Cell volume	18857 ± 4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
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	0.1464
Residual factor for significantly intense reflections	0.1416
Weighted residual factors for significantly intense reflections	0.3413
Weighted residual factors for all reflections included in the refinement	0.3442
Goodness-of-fit parameter for all reflections included in the refinement	1.192
Diffraction radiation wavelength	0.17723 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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