Crystallography Open Database

Information card for entry 7123686

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Structure parameters

Formula	C27 H34 N2 O8
Calculated formula	C27 H34 N2 O8
Title of publication	Adjustable Chiral Self-sorting and Self-discriminating Behaviour between Diamond-like Tröger’s Base-linked Cryptands
Authors of publication	Chen, Yuan; Qian, Cheng; Zhao, Qian; Cheng, Ming; Dong, Xinran; Zhao, Yue; Jiang, Juli; Wang, Leyong
Journal of publication	Chemical Communications
Year of publication	2019
a	33.681 ± 0.011 Å
b	13.162 ± 0.005 Å
c	11.381 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	5045 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.1239
Residual factor for significantly intense reflections	0.0887
Weighted residual factors for significantly intense reflections	0.1997
Weighted residual factors for all reflections included in the refinement	0.2163
Goodness-of-fit parameter for all reflections included in the refinement	1.193
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7123686.cif
216081	2019-06-19	cif/ Adding structures of 7123686, 7123687 via cif-deposit CGI script.	7123686.cif