Crystallography Open Database

Information card for entry 1572626

Preview

Coordinates	1572626.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57.3 H75.9 Cl3 N9 O12.41 S1.65
Calculated formula	C57.3 H75.9 Cl3 N9 O12.4166 S1.65
Title of publication	Charge-assisted hydrogen bonding in a bicyclic amide cage: an effective approach to anion recognition and catalysis in water
Authors of publication	Xu, Chengkai; Tran, Quy Gia; Liu, Dexin; Zhai, Canjia; Wojtas, Lukasz; Liu, Wenqi
Journal of publication	Chemical Science
Year of publication	2024
a	14.9459 ± 0.0006 Å
b	15.2203 ± 0.0007 Å
c	18.4006 ± 0.0008 Å
α	67.614 ± 0.003°
β	81.558 ± 0.003°
γ	68.56 ± 0.003°
Cell volume	3602.4 ± 0.3 Å³
Cell temperature	107 K
Ambient diffraction temperature	107 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1968
Residual factor for significantly intense reflections	0.1361
Weighted residual factors for significantly intense reflections	0.3432
Weighted residual factors for all reflections included in the refinement	0.3934
Goodness-of-fit parameter for all reflections included in the refinement	1.295
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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