Crystallography Open Database

Information card for entry 1575911

Preview

Coordinates	1575911.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H10 F6 N O P
Calculated formula	C8.09412 H8.65882 F2.25882 N0.752941 P0.376471
Title of publication	CPL on/off switching by enantiomer encapsulation in TPE heterochiral molecular cages.
Authors of publication	Yu, Wei; Hu, Ming; Wen, Xin; Xu, Zhi-Rong; Liu, Minghua; Zheng, Yan-Song
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	44
Pages of publication	20924 - 20930
a	43.8342 ± 0.0009 Å
b	23.9492 ± 0.0004 Å
c	18.8318 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	19769.5 ± 0.6 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 0.1 K
Number of distinct elements	6
Space group number	68
Hermann-Mauguin space group symbol	C c c a :2
Hall space group symbol	-C 2a 2ac
Residual factor for all reflections	0.137
Residual factor for significantly intense reflections	0.1272
Weighted residual factors for significantly intense reflections	0.4142
Weighted residual factors for all reflections included in the refinement	0.4252
Goodness-of-fit parameter for all reflections included in the refinement	1.941
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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