Crystallography Open Database

Information card for entry 4070725

Preview

Coordinates	4070725.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H46 B F2 Fe K O6 Sn
Calculated formula	C31 H46 B F2 Fe K O6 Sn
SMILES	[B]1([F][K]23456([O]7CC[O]3CC[O]4CC[O]5CC[O]6CC[O]2CC7)[F]1)([c]12[c]3([Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]9[cH]8[cH]7[cH]61)[Sn](C)(C)c1ccccc1)C
Title of publication	Fluoride-Promoted Aryl and Allyl Migration from Boron to Tin in 1-Stannyl-2-borylferrocenes
Authors of publication	Boshra, Ramez; Doshi, Ami; Jäkle, Frieder
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	7
Pages of publication	1534
a	10.6477 ± 0.0003 Å
b	13.3122 ± 0.0003 Å
c	24.4814 ± 0.0006 Å
α	90°
β	93.176 ± 0.001°
γ	90°
Cell volume	3464.77 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0344
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0737
Weighted residual factors for all reflections included in the refinement	0.0761
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
178596 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/07.	4070725.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070725.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070725.cif
42660	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070725 via cif-deposit CGI script.	4070725.cif