Crystallography Open Database

Information card for entry 1553910

Preview

Coordinates	1553910.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	7,16-[2,2'-(hexano-2,4-diyne-1,6-dioxy)-dibenzoylo]-5,14-dihydrodibenzo[b,i][1,4,8,11]tetraazacyclotetradecine
Formula	C38 H26 N4 O4
Calculated formula	C38 H26 N4 O4
SMILES	[nH]1cc2C(=O)c3c(OCC#CC#CCOc4c(C(=O)c(cnc5c1cccc5)c[nH]c1c(nc2)cccc1)cccc4)cccc3
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	21.1618 ± 0.0016 Å
b	11.9414 ± 0.0011 Å
c	23.2097 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	5865.1 ± 0.8 Å³
Cell temperature	291 K
Ambient diffraction temperature	291 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0954
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.0583
Weighted residual factors for all reflections included in the refinement	0.0619
Goodness-of-fit parameter for all reflections included in the refinement	0.954
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
236157 (current)	2019-11-24	cif/ Adding structures of 1553910, 1553911 via cif-deposit CGI script.	1553910.cif