Crystallography Open Database

Information card for entry 4339482

Preview

Coordinates	4339482.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H45 B F3 Hg N O3 S
Calculated formula	C40 H45 B F3 Hg N O3 S
SMILES	B(c1cccc2cccc(c12)[Hg]c1c(cc(cc1C)[N+](C)(C)C)C)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.C(F)(F)(F)S(=O)(=O)[O-]
Title of publication	Synthesis and properties of a cationic bidentate Lewis acid.
Authors of publication	Lee, Min Hyung; Gabbaï, François P
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	20
Pages of publication	8132 - 8138
a	25.412 ± 0.005 Å
b	13.069 ± 0.003 Å
c	11.038 ± 0.002 Å
α	90°
β	96.08 ± 0.03°
γ	90°
Cell volume	3645.2 ± 1.3 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	8
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	0.0437
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0736
Weighted residual factors for all reflections included in the refinement	0.0791
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
179497 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/94.	4339482.cif
117348	2014-06-14	cif/ Adding structures of 4339482 via cif-deposit CGI script.	4339482.cif