Crystallography Open Database

Information card for entry 1566522

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Coordinates	1566522.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69 H96 N6 O6
Calculated formula	C68.9994 H95.9988 N6 O6
Title of publication	Pillar[3]trianglamines: deeper cavity triangular macrocycles for selective hexene isomer separation
Authors of publication	Ding, Yanjun; Alimi, Lukman O.; Du, Jing; Hua, Bin; Dey, Avishek; Yu, Pei; Khashab, Niveen M.
Journal of publication	Chemical Science
Year of publication	2022
a	20.366 Å
b	20.366 Å
c	13.791 Å
α	90°
β	90°
γ	120°
Cell volume	4953.79 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	4
Space group number	146
Hermann-Mauguin space group symbol	R 3 :H
Hall space group symbol	R 3
Residual factor for all reflections	0.0381
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.1073
Weighted residual factors for all reflections included in the refinement	0.1073
Goodness-of-fit parameter for all reflections included in the refinement	1.102
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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