Crystallography Open Database

Information card for entry 4083554

Preview

Coordinates	4083554.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H32 B2 Fe
Calculated formula	C28 H32 B2 Fe
SMILES	[Fe]123456789%10([CH]%11=[B]9([CH]4=[CH]3[CH]2=[CH]1%11)c1c(C)cc(C)cc1C)[CH]1=[CH]5[CH]6=[CH]7[CH]8=[B]%101c1c(C)cc(C)cc1C
Title of publication	Synthesis and Reactivity of Novel Mesityl Boratabenzene Ligands and Their Coordination to Transition Metals
Authors of publication	Mushtaq, Ambreen; Bi, Wenhua; Légaré, Marc-André; Fontaine, Frédéric-Georges
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	12
Pages of publication	3173
a	8.6949 ± 0.0001 Å
b	12.9675 ± 0.0002 Å
c	10.2194 ± 0.0001 Å
α	90°
β	92.612 ± 0.001°
γ	90°
Cell volume	1151.05 ± 0.02 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0314
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0789
Weighted residual factors for all reflections included in the refinement	0.0801
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
178724 (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 4/08/35.	4083554.cif
119244	2014-07-05	cif/ Updating files of 4083552, 4083553, 4083554 Original log message: Adding full bibliography for 4083552--4083554.cif.	4083554.cif
116004	2014-06-06	cif/ Adding structures of 4083552, 4083553, 4083554 via cif-deposit CGI script.	4083554.cif