Crystallography Open Database

Information card for entry 4067494

Preview

Coordinates	4067494.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H29 B2 Fe N3
Calculated formula	C19 H29 B2 Fe N3
SMILES	B1([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[c]2([cH]7[cH]8[cH]93)B(C\1=N\C(C)(C)C)N(C)C)N(C)C
Title of publication	1,1-Diboration of Isocyanides with [2]Borametalloarenophanes
Authors of publication	Bauer, Florian; Braunschweig, Holger; Schwab, Katrin
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	4
Pages of publication	934
a	9.8191 ± 0.001 Å
b	20.866 ± 0.002 Å
c	9.8839 ± 0.001 Å
α	90°
β	106.474 ± 0.002°
γ	90°
Cell volume	1941.9 ± 0.3 Å³
Cell temperature	168 ± 2 K
Ambient diffraction temperature	168 ± 2 K
Number of distinct elements	5
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	0.0843
Residual factor for significantly intense reflections	0.061
Weighted residual factors for significantly intense reflections	0.1225
Weighted residual factors for all reflections included in the refinement	0.1304
Goodness-of-fit parameter for all reflections included in the refinement	1.18
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
178565 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/74.	4067494.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4067494.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4067494.cif
34213	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4067494 via cif-deposit CGI script.	4067494.cif