Crystallography Open Database

Information card for entry 1572219

Preview

Coordinates	1572219.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H56 Cl6 N6 O6 S2
Calculated formula	C58 H56 Cl6 N6 O6 S2
SMILES	C\1(=C2\C(=O)N(C(=C2)c2cccs2)CCCC)C(=O)N(C(=C1)c1cccs1)CCCC.O=C1NCc2ccc(cc2)CNC(=O)c2cccc(C(=O)NCc3ccc(cc3)CNC(=O)c3cccc1c3)c2.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Mechanical insulation of aza-Pechmann dyes within [2]rotaxanes.
Authors of publication	Cutillas-Font, Guillermo; Pastor, Aurelia; Alajarin, Mateo; Martinez-Cuezva, Alberto; Marin-Luna, Marta; Batanero, Belen; Berna, Jose
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	34
Pages of publication	13823 - 13831
a	10.1581 ± 0.0008 Å
b	15.8205 ± 0.0013 Å
c	18.1159 ± 0.0015 Å
α	90°
β	90.355 ± 0.003°
γ	90°
Cell volume	2911.3 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0774
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.1296
Weighted residual factors for all reflections included in the refinement	0.1547
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
294494 (current)	2024-09-06	cif/ Updating files of 1572219, 1572220 Original log message: Adding full bibliography for 1572219--1572220.cif.	1572219.cif
293605	2024-08-01	cif/ Adding structures of 1572219, 1572220 via cif-deposit CGI script.	1572219.cif