Crystallography Open Database

Information card for entry 1550358

Preview

Coordinates	1550358.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H56 Cl6 N8 O3
Calculated formula	C56 H56 Cl6 N8 O3
SMILES	C1CN=Cc2ccc(cc2)Oc2ccc(cc2)C=NCCN2CCN=Cc3ccc(cc3)Oc3ccc(C=NCCN1CCN=Cc1ccc(cc1)Oc1ccc(cc1)C=NCC2)cc3.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Dynamic polyimine macrobicyclic cryptands ‒ self-sorting with component selection
Authors of publication	Kołodziejski, Michał; Stefankiewicz, Artur R.; Lehn, Jean-Marie
Journal of publication	Chemical Science
Year of publication	2019
a	11.0189 ± 0.0007 Å
b	13.6198 ± 0.0009 Å
c	19.9453 ± 0.0013 Å
α	107.462 ± 0.002°
β	94.429 ± 0.001°
γ	102.769 ± 0.001°
Cell volume	2751.4 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1493
Residual factor for significantly intense reflections	0.0702
Weighted residual factors for significantly intense reflections	0.1433
Weighted residual factors for all reflections included in the refinement	0.1792
Goodness-of-fit parameter for all reflections included in the refinement	1.005
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1550358.html