Crystallography Open Database

Information card for entry 4339412

Preview

Coordinates	4339412.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H41 B F Fe K O6
Calculated formula	C29 H41 B F Fe K O6
SMILES	[Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)[B]([F][K]12349[O]%10CC[O]1CC[O]2CC[O]3CC[O]4CC[O]9CC%10)(c1ccccc1)C)[cH]1[cH]8[cH]7[cH]6[cH]51
Title of publication	Simultaneous fluoride binding to ferrocene-based heteronuclear bidentate Lewis acids.
Authors of publication	Boshra, Ramez; Venkatasubbaiah, Krishnan; Doshi, Ami; Lalancette, Roger A.; Kakalis, Lazaros; Jäkle, Frieder
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	24
Pages of publication	10174 - 10186
a	8.5654 ± 0.0003 Å
b	15.0371 ± 0.0005 Å
c	23.227 ± 0.0007 Å
α	90°
β	98.132 ± 0.002°
γ	90°
Cell volume	2961.53 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0474
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.1201
Weighted residual factors for all reflections included in the refinement	0.1215
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4339412.cif
117314	2014-06-14	cif/ Adding structures of 4339407, 4339408, 4339409, 4339410, 4339411, 4339412 via cif-deposit CGI script.	4339412.cif