Crystallography Open Database

Information card for entry 4113392

Preview

Coordinates	4113392.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H44 B2 F8 I2 O6
Calculated formula	C36 H44 B2 F8 I2 O6
SMILES	C1COCCOCCOCCOCCOCCO1.c1(ccccc1)[I+]c1ccccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].c1(ccccc1)[I+]c1ccccc1
Title of publication	Secondary Hypervalent I(III)...O Interactions: Synthesis and Structure of Hypervalent Complexes of Diphenyl-λ3-iodanes with 18-Crown-6
Authors of publication	Masahito Ochiai; Takashi Suefuji; Kazunori Miyamoto; Norihiro Tada; Satoru Goto; Motoo Shiro; Shigeru Sakamoto; Kentaro Yamaguchi
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	769 - 773
a	9.5023 ± 0.0004 Å
b	24.527 ± 0.001 Å
c	9.5248 ± 0.0005 Å
α	90°
β	117.567 ± 0.002°
γ	90°
Cell volume	1967.86 ± 0.16 Å³
Cell temperature	123.2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0273
Weighted residual factors for all reflections included in the refinement	0.0771
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4113392.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113392.cif
66624	2012-09-12	cif/ Adding structures of 4113392 via cif-deposit CGI script.	4113392.cif