Crystallography Open Database

Information card for entry 1542311

Preview

Coordinates	1542311.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45.5 H52.5 N6 O1.5 Zn
Calculated formula	C45.5 H48.82 N6 O1.5 Zn
SMILES	c12c(c(c3n1[Zn]14([OH]C)[n]5c(=C3c3ccc(N)cc3)c(c(c5C=c3n1c(c(c3CC)C)=C(c1[n]4c(=C2)c(c1C)CC)c1ccc(cc1)N)CC)C)C)CC.CO
Title of publication	Catenation and encapsulation induce distinct reconstitutions within a dynamic library of mixed-ligand Zn4L6cages
Authors of publication	Black, Samuel P.; Wood, Daniel M.; Schwarz, Felix B.; Ronson, Tanya K.; Holstein, Julian J.; Stefankiewicz, Artur R.; Schalley, Christoph A.; Sanders, Jeremy. K. M.; Nitschke, Jonathan R.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	4
Pages of publication	2614
a	8.3889 ± 0.0004 Å
b	21.3112 ± 0.001 Å
c	11.195 ± 0.0006 Å
α	90°
β	93.127 ± 0.003°
γ	90°
Cell volume	1998.43 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0901
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1629
Weighted residual factors for all reflections included in the refinement	0.1776
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
181587 (current)	2016-04-05	cif/ Updating files of 1542311, 1542312, 1542313 Original log message: Adding full bibliography for 1542311--1542313.cif.	1542311.cif
174814	2016-01-23	cif/ Adding structures of 1542311, 1542312, 1542313 via cif-deposit CGI script.	1542311.cif