Crystallography Open Database

Information card for entry 4113668

Preview

Coordinates	4113668.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H30 B12 F12
Calculated formula	C38 H30 B12 F12
SMILES	[B]1234([B]567([B]89%10(F)[B]%11%125([B]5%13%14([B]%15%16%17([B]%181(F)([B]9%16([B]8%115%15F)([B]47%10%18F)F)[B]3%14%17([B]26%12%13F)F)F)F)F)F)F.[C+](c1ccccc1)(c1ccccc1)c1ccccc1.[C+](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Synthesis and Stability of Reactive Salts of Dodecafluoro-closo-dodecaborate(2-)
Authors of publication	Sergei V. Ivanov; Susie M. Miller; Oren P. Anderson; Konstantin A. Solntsev; Steven H. Strauss
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	4694 - 4695
a	19.102 ± 0.002 Å
b	19.102 ± 0.002 Å
c	20.535 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	7492.9 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	142
Hermann-Mauguin space group symbol	I 41/a c d :2
Hall space group symbol	-I 4bd 2c
Residual factor for all reflections	0.1247
Residual factor for significantly intense reflections	0.0614
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.117
Goodness-of-fit parameter for all reflections included in the refinement	0.986
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
178907 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/36.	4113668.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113668.cif
66934	2012-09-17	cif/ Adding structures of 4113668 via cif-deposit CGI script.	4113668.cif