Crystallography Open Database

Information card for entry 4037790

Preview

Coordinates	4037790.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	345TMTSubPz
Formula	C76 H79 B N6 O19
Calculated formula	C76 H79 B N6 O19
SMILES	[B]12([n]3c4c(c(c3=Nc3c(c(c(n13)N=c1c(c(c(n21)=N4)c1cc(c(c(c1)OC)OC)OC)c1cc(c(c(c1)OC)OC)OC)c1cc(c(c(c1)OC)OC)OC)c1cc(c(c(c1)OC)OC)OC)c1cc(c(c(c1)OC)OC)OC)c1cc(c(c(c1)OC)OC)OC)Oc1ccc(cc1)C(C)(C)C
Title of publication	Expanding the Subporphyrazine chromophore by conjugation of phenylene and vinylene substituents: Rainbow SubPzs.
Authors of publication	Caballero, Esmeralda; Guzman, David; Torres, Tomás; Rodriguez-Morgade, M Salome
Journal of publication	The Journal of organic chemistry
Year of publication	2019
a	11.5995 ± 0.0003 Å
b	17.9668 ± 0.0004 Å
c	37.0913 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	7730 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1338
Residual factor for significantly intense reflections	0.0938
Weighted residual factors for significantly intense reflections	0.263
Weighted residual factors for all reflections included in the refinement	0.3011
Goodness-of-fit parameter for all reflections included in the refinement	1.169
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
246710 (current)	2020-01-11	cif/ Adding structures of 4037788, 4037789, 4037790, 4037791 via cif-deposit CGI script.	4037790.cif