Crystallography Open Database

Information card for entry 4037563

Preview

Coordinates	4037563.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H30 F2 N8 O14
Calculated formula	C36 H30 F2 N8 O14
SMILES	Fc1c(N(=O)=O)cc(N(=O)=O)c(NC2=C/C(=N\c3c(N(=O)=O)cc(N(=O)=O)c(F)c3)C(Nc3cc(OC)c(OC)c(OC)c3)=C/C2=N\c2cc(OC)c(OC)c(OC)c2)c1
Title of publication	Azacalixquinarenes: From Canonical to (Poly-)Zwitterionic Macrocycles.
Authors of publication	Pascal, Simon; Lavaud, Lucien; Azarias, Cloé; Varlot, Alexandre; Canard, Gabriel; Giorgi, Michel; Jacquemin, Denis; Siri, Olivier
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	3
Pages of publication	1387 - 1397
a	11.5522 ± 0.0007 Å
b	13.2766 ± 0.0006 Å
c	11.993 ± 0.0005 Å
α	90°
β	100.086 ± 0.005°
γ	90°
Cell volume	1810.99 ± 0.16 Å³
Cell temperature	203.01 ± 0.1 K
Ambient diffraction temperature	203.01 ± 0.1 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	0.0599
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1356
Weighted residual factors for all reflections included in the refinement	0.143
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
236347 (current)	2019-11-24	cif/ Adding structures of 4037563 via cif-deposit CGI script.	4037563.cif