Crystallography Open Database

Information card for entry 1543016

Preview

Coordinates	1543016.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H89.2 F6 N4 O14.6 S2 Zn
Calculated formula	C68 H89.204 F6 N4 O14.602 S2 Zn
SMILES	[Zn]123([OH2])[NH]4CC[N]53CC[NH]1c1cc3c(OC)c(c1)Cc1cc(cc(c1OC)Cc1cc([NH]2CC5)cc(Cc2cc(cc(c2OC)Cc2cc4cc(c2OC)Cc2cc(cc(c2OC)C3)C(C)(C)C)C(C)(C)C)c1OC)C(C)(C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O.O
Title of publication	Calix[6]azacryptand Ligand with a Sterically Protected Tren-Based Coordination Site for Metal Ions.
Authors of publication	Zahim, Sara; Wickramasinghe, Lasantha A.; Evano, Gwilherm; Jabin, Ivan; Schrock, Richard R.; Müller, Peter
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	7
Pages of publication	1570 - 1573
a	17.5923 ± 0.0012 Å
b	26.1314 ± 0.0017 Å
c	19.613 ± 0.0013 Å
α	90°
β	109.576 ± 0.0013°
γ	90°
Cell volume	8495.1 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0912
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for significantly intense reflections	0.1465
Weighted residual factors for all reflections included in the refinement	0.1709
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
181407 (current)	2016-04-04	cif/ Adding structures of 1543016 via cif-deposit CGI script.	1543016.cif