Crystallography Open Database

Information card for entry 4312734

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Coordinates	4312734.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81.18 H94.68 Cl0.55 N9.5 O12 S6
Calculated formula	C81.181 H94.681 Cl0.543 N9.377 O12 S6
Title of publication	A Ditopic Azacryptate Proton Cage
Authors of publication	Paula Morehouse; Md. Alamgir Hossain; José M. Llinares; Douglas Powell; Kristin Bowman-James
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	8131 - 8133
a	21.9335 ± 0.0006 Å
b	21.9335 ± 0.0006 Å
c	65.463 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	27273.6 ± 1.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.1419
Residual factor for significantly intense reflections	0.0624
Weighted residual factors for significantly intense reflections	0.1883
Weighted residual factors for all reflections included in the refinement	0.2124
Goodness-of-fit parameter for all reflections included in the refinement	0.91
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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