Crystallography Open Database

Information card for entry 1564601

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Coordinates	1564601.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H69 Cl N6
Calculated formula	C49 H69 Cl N6
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	10.9057 ± 0.0015 Å
b	14.2504 ± 0.0017 Å
c	16.844 ± 0.002 Å
α	107.383 ± 0.007°
β	104.681 ± 0.008°
γ	104.35 ± 0.007°
Cell volume	2263.3 ± 0.5 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0528
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1379
Weighted residual factors for all reflections included in the refinement	0.1423
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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