Crystallography Open Database

Information card for entry 1553107

Preview

Coordinates	1553107.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	diiodide
Formula	C17 H0 I2 N3 O6
Calculated formula	C10 H7 I2 N O
SMILES	IC(=C1OC(=NC1)c1ccccc1)I
Title of publication	An efficient synthesis of gem-diiodoolefins and (E)-iodoalkenes from propargylic amides with a Cu(i)/Cu(iii) cycle
Authors of publication	Zhang, Shuo; Chen, Ying; Wang, Jianwu; Pan, Yue; Xu, Zhenghu; Tung, Chen-Ho
Journal of publication	Organic Chemistry Frontiers
Year of publication	2015
Journal volume	2
Journal issue	5
Pages of publication	578
a	5.5881 ± 0.0002 Å
b	18.985 ± 0.0006 Å
c	10.6706 ± 0.0004 Å
α	90°
β	94.113 ± 0.003°
γ	90°
Cell volume	1129.13 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1236
Residual factor for significantly intense reflections	0.1113
Weighted residual factors for significantly intense reflections	0.2803
Weighted residual factors for all reflections included in the refinement	0.2931
Goodness-of-fit parameter for all reflections included in the refinement	1.212
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
233604 (current)	2019-11-23	cif/ Adding structures of 1553107, 1553108 via cif-deposit CGI script.	1553107.cif