Crystallography Open Database

Information card for entry 1564255

Preview

Coordinates	1564255.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H54 O13
Calculated formula	C48 H54 O13
SMILES	O(c1c2cc(OC)c(c1)Cc1cc(OC)c(cc1OC)CC1=CC(=O)C(=CC1=O)Cc1cc(OC)c(Cc3cc(OC)c(C2)cc3OC)cc1OC)C.O(C(=O)[C@@H](O)C)CC
Title of publication	Spontaneous and induced chiral symmetry breaking of stereolabile pillar[5]arene derivatives upon crystallisation
Authors of publication	Wang, Haiying; Yang, Weiwei; Baldridge, Kim K.; Zhan, Cai-Hong; Thikekar, Tushar Ulhas; Sue, Andrew C.-H.
Journal of publication	Chemical Science
Year of publication	2021
a	21.1145 ± 0.0004 Å
b	12.0659 ± 0.0003 Å
c	17.7473 ± 0.0003 Å
α	90°
β	98.805 ± 0.002°
γ	90°
Cell volume	4468.11 ± 0.16 Å³
Cell temperature	159.99 ± 0.1 K
Ambient diffraction temperature	159.99 ± 0.1 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.071
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1228
Weighted residual factors for all reflections included in the refinement	0.1375
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
267771 (current)	2021-07-28	cif/ Adding structures of 1564255, 1564256 via cif-deposit CGI script.	1564255.cif