Crystallography Open Database

Information card for entry 1564597

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Coordinates	1564597.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H81 Cl N6 O6
Calculated formula	C55 H81 Cl N6 O6
Title of publication	Tuning the porosity of triangular supramolecular adsorbents for superior haloalkane isomer separations
Authors of publication	Hua, Bin; Ding, Yanjun; Alimi, Lukman O.; Moosa, Basem; Zhang, Gengwu; Baslyman, Walaa S.; Sessler, Jonathan; Khashab, Niveen M.
Journal of publication	Chemical Science
Year of publication	2021
a	9.8761 ± 0.0002 Å
b	49.9783 ± 0.001 Å
c	12.573 ± 0.0003 Å
α	90°
β	113.061 ± 0.001°
γ	90°
Cell volume	5710 ± 0.2 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0866
Residual factor for significantly intense reflections	0.0814
Weighted residual factors for significantly intense reflections	0.2179
Weighted residual factors for all reflections included in the refinement	0.2251
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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