Crystallography Open Database

Information card for entry 4085925

Preview

Coordinates	4085925.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H27 Br3 Fe2 N2
Calculated formula	C37 H27 Br3 Fe2 N2
SMILES	C12c3c([CH]4=[CH](c5c1cccc5)[Fe]14([N]2=C(N2C4c5c([CH]6=[CH](c7c4cccc7)[Fe]26(Br)[Br]1)cccc5)c1ccccc1)B)cccc3
Title of publication	Mono- and Dinuclear Neutral and Cationic Iron(II) Compounds Supported by an Amidinato-diolefin Ligand: Characterization and Catalytic Application
Authors of publication	Lichtenberg, Crispin; Adelhardt, Mario; Wörle, Michael; Büttner, Torsten; Meyer, Karsten; Grützmacher, Hansjörg
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	12
Pages of publication	3079
a	14.8426 ± 0.0008 Å
b	17.7906 ± 0.0007 Å
c	13.3967 ± 0.0006 Å
α	90°
β	113.228 ± 0.006°
γ	90°
Cell volume	3250.8 ± 0.3 Å³
Cell temperature	105.4 ± 0.2 K
Ambient diffraction temperature	105.4 ± 0.2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0402
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0589
Weighted residual factors for all reflections included in the refinement	0.0625
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
141379 (current)	2015-07-09	cif/ Updating files of 4085916, 4085917, 4085918, 4085919, 4085920, 4085921, 4085922, 4085923, 4085924, 4085925, 4085926 Original log message: Adding full bibliography for 4085916--4085926.cif.	4085925.cif
137762	2015-06-04	cif/ Adding structures of 4085916, 4085917, 4085918, 4085919, 4085920, 4085921, 4085922, 4085923, 4085924, 4085925, 4085926 via cif-deposit CGI script.	4085925.cif