Crystallography Open Database

Information card for entry 1553911

Preview

Coordinates	1553911.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	{7,16-bis[2-(prop-2-yn-1-yloxy)benzoyl]-5,14-dihydrodibenzo[b,i][1,4,8,11]tetraazacyclotetradecinato(2-)k^4^N} zinc(II)
Formula	C46 H50 N4 O8 S4 Zn
Calculated formula	C46 H50 N4 O8 S4 Zn
SMILES	[N]12c3c([N]4=CC(C(=O)c5ccccc5OCC#C)=CN5c6ccccc6N([Zn]145[O]=S(C)C)C=C(C(=O)c1c(OCC#C)cccc1)C=2)cccc3.O=S(C)C.O=S(C)C.CS(=O)C
Title of publication	One-flask synthesis of dibenzotetraaza[14]annulene cyclic congeners bearing buta-1,3-diyne bridges
Authors of publication	Zwoliński, K. M.; Sieroń, L.; Eilmes, J.
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	2
Pages of publication	171
a	11.2639 ± 0.0012 Å
b	15.6341 ± 0.0017 Å
c	13.7495 ± 0.0015 Å
α	90°
β	110.204 ± 0.002°
γ	90°
Cell volume	2272.3 ± 0.4 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0275
Residual factor for significantly intense reflections	0.0269
Weighted residual factors for significantly intense reflections	0.0703
Weighted residual factors for all reflections included in the refinement	0.0708
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
236157 (current)	2019-11-24	cif/ Adding structures of 1553910, 1553911 via cif-deposit CGI script.	1553911.cif