Crystallography Open Database

Information card for entry 4081512

Preview

Coordinates	4081512.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H50 B2 Cl2 Fe2 N2
Calculated formula	C53 H50 B2 Cl2 Fe2 N2
Title of publication	Stereoselective Ortho Borylation of Pyridylferrocenes
Authors of publication	Chen, Jiawei; Lalancette, Roger A.; Jäkle, Frieder
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	20
Pages of publication	5843
a	21.8206 ± 0.0003 Å
b	8.9498 ± 0.0001 Å
c	11.3981 ± 0.0001 Å
α	90°
β	98.716 ± 0.001°
γ	90°
Cell volume	2200.23 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.045
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.075
Weighted residual factors for all reflections included in the refinement	0.077
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
178704 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/15.	4081512.cif
107967	2014-03-25	cif/4 Changing the entity to the proper non-English character for many entries in subdir 4	4081512.cif
89749	2013-11-10	cif/ Adding structures of 4081509, 4081510, 4081511, 4081512, 4081513 via cif-deposit CGI script.	4081512.cif