Crystallography Open Database

Information card for entry 1551407

Preview

Coordinates	1551407.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Gross99 (Zhenya)
Formula	C38 H15 Cl2 F8 I4 N4 P
Calculated formula	C38 H15 Cl2 F8 I4 N4 P
SMILES	c1cc2C(=c3ccc4[n]3[P]35(F)([n]2c1=C(c1n5c(c2n3c(C=4c3c(cccc3F)F)c(I)c2I)c(I)c1I)c1c(cccc1F)F)F)c1c(F)cccc1F.C(Cl)Cl
Title of publication	Phosphorus Corrole Complexes: From Property Tuning to Applications in Photocatalysis and Triplet-Triplet Annihilation Upconversion
Authors of publication	Gross, Zeev; Zhao, Jianzhang; Mahammed, Atif; Chen, Kepeng; Vestfrid, Jenya
Journal of publication	Chemical Science
Year of publication	2019
a	21.925 ± 0.002 Å
b	13.102 ± 0.0011 Å
c	13.146 ± 0.003 Å
α	90°
β	97.96 ± 0.05°
γ	90°
Cell volume	3740 ± 1.1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
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	0.0654
Residual factor for significantly intense reflections	0.0569
Weighted residual factors for significantly intense reflections	0.14
Weighted residual factors for all reflections included in the refinement	0.1438
Goodness-of-fit parameter for all reflections included in the refinement	1.143
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
215938 (current)	2019-06-14	cif/ Adding structures of 1551406, 1551407 via cif-deposit CGI script.	1551407.cif