Crystallography Open Database

Information card for entry 1546949

Preview

Coordinates	1546949.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H19 Cl6 F20 N4 O S4 Sb
Calculated formula	C52 H19 Cl6 F20 N4 O S4 Sb
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	13.599 ± 0.002 Å
b	14.523 ± 0.002 Å
c	15.318 ± 0.002 Å
α	90.915 ± 0.004°
β	105.079 ± 0.004°
γ	92.619 ± 0.003°
Cell volume	2916.8 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0446
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0816
Weighted residual factors for all reflections included in the refinement	0.0883
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
201756 (current)	2017-10-05	cif/ Updating files of 1546949 Original log message: Adding full bibliography for 1546949.cif.	1546949.cif
200252	2017-09-07	cif/ Adding structures of 1546949 via cif-deposit CGI script.	1546949.cif