Crystallography Open Database

Information card for entry 4075570

Preview

Coordinates	4075570.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Bromodi-4-methylpyridine (cyclopentadienyldicarbonyl)boroniumbromide
Formula	C31 H37 B Br2 Fe N2 O2
Calculated formula	C31 H37 B Br2 Fe N2 O2
SMILES	[Br-].[Fe]1234(C#[O])(C#[O])([B](Br)([n]5ccc(cc5)C)[n]5ccc(cc5)C)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C.c1(ccccc1)C
Title of publication	Synthesis and Reactivity of Dihaloboryl Complexes
Authors of publication	Braunschweig, Holger; Radacki, Krzysztof; Seeler, Fabian; Whittell, George R.
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	19
Pages of publication	4605
a	9.5242 ± 0.0003 Å
b	11.6613 ± 0.0004 Å
c	14.0952 ± 0.0004 Å
α	92.027 ± 0.002°
β	94.8 ± 0.002°
γ	99.939 ± 0.002°
Cell volume	1534.59 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0516
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0924
Weighted residual factors for all reflections included in the refinement	0.099
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
178644 (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 4/07/55.	4075570.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075570.cif
49318	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075570 via cif-deposit CGI script.	4075570.cif