Crystallography Open Database

Information card for entry 4036960

Preview

Coordinates	4036960.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H29 F6 I2 N2 O9 S4
Calculated formula	C42 H29 F6 I2 N2 O9 S4
SMILES	c1(ccc(cc1)C)S(=O)(=O)N([I](c1ccc(cc1)C(F)(F)F)O[I](c1ccc(cc1)C(F)(F)F)N(S(=O)(=O)c1ccc(cc1)C)S(=O)(=O)c1ccc(cc1)C)S(=O)(=O)c1ccc(cc1)C
Title of publication	Substitution Effects of Hypervalent Iodine(III) Reagents in the Diamination of Styrene.
Authors of publication	Romero, R Martín; Souto, José A; Muñiz, Kilian
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	14
Pages of publication	6118 - 6122
a	12.6692 ± 0.0011 Å
b	12.6854 ± 0.0012 Å
c	15.731 ± 0.002 Å
α	106.514 ± 0.007°
β	107.072 ± 0.007°
γ	100.27 ± 0.005°
Cell volume	2220.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0889
Residual factor for significantly intense reflections	0.0685
Weighted residual factors for significantly intense reflections	0.1583
Weighted residual factors for all reflections included in the refinement	0.1818
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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
235475 (current)	2019-11-23	cif/ Adding structures of 4036960 via cif-deposit CGI script.	4036960.cif