Crystallography Open Database

Information card for entry 1547565

Preview

Coordinates	1547565.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H11 Cl5 F20 S4
Calculated formula	C46 H11 Cl5 F20 S4
SMILES	c12cc(c(s1)Cl)[C@@H](c1sc(cc1)[C@@H](c1c(F)c(F)c(F)c(F)c1F)c1sc([C@@H](c3c(F)c(F)c(F)c(F)c3F)c3sc([C@@H]2c2c(F)c(F)c(F)c(F)c2F)cc3)cc1)c1c(F)c(F)c(F)c(F)c1F.ClCCl.ClCCl
Title of publication	Oxidative Transformation of a Tetrathia S-Confused Isophlorin into Porphyrin Cation.
Authors of publication	Panchal, Santosh P.; Anand, Venkataramanarao G.
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	18
Pages of publication	4854 - 4857
a	8.198 ± 0.003 Å
b	10.441 ± 0.004 Å
c	13.934 ± 0.005 Å
α	101.832 ± 0.007°
β	96.687 ± 0.009°
γ	104.041 ± 0.008°
Cell volume	1115 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1227
Residual factor for significantly intense reflections	0.0843
Weighted residual factors for significantly intense reflections	0.2099
Weighted residual factors for all reflections included in the refinement	0.2298
Goodness-of-fit parameter for all reflections included in the refinement	1.342
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
201716 (current)	2017-10-05	cif/ Adding structures of 1547565 via cif-deposit CGI script.	1547565.cif