Crystallography Open Database

Information card for entry 4037789

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Coordinates	4037789.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	EC3-metoxiSubPz
Formula	C64 H55 B N6 O7
Calculated formula	C64 H55 B N6 O7
SMILES	[B]12([n]3c4c(c(c3=Nc3c(c(c(n13)N=c1c(c(c(n21)=N4)c1cc(ccc1)OC)c1cc(ccc1)OC)c1cc(ccc1)OC)c1cc(ccc1)OC)c1cc(ccc1)OC)c1cc(ccc1)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	11.4506 ± 0.0002 Å
b	21.5684 ± 0.0005 Å
c	22.2284 ± 0.0005 Å
α	90°
β	102.738 ± 0.001°
γ	90°
Cell volume	5354.7 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.1179
Residual factor for significantly intense reflections	0.068
Weighted residual factors for significantly intense reflections	0.1989
Weighted residual factors for all reflections included in the refinement	0.2489
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
246710 (current)	2020-01-11	cif/ Adding structures of 4037788, 4037789, 4037790, 4037791 via cif-deposit CGI script.	4037789.cif