Crystallography Open Database

Information card for entry 4068795

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Structure parameters

Common name	in paper 3b
Formula	C16 H30 B F6 N4 P
Calculated formula	C16 H30 B F6 N4 P
Title of publication	New Structural Motifs of Lithium N-Heterocyclic Carbene Complexes with Bis(3-tert-butylimidazol-2-ylidene)dialkylborate Ligands†
Authors of publication	Shishkov, Igor V.; Rominger, Frank; Hofmann, Peter
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	12
Pages of publication	3532
a	10.3668 ± 0.0003 Å
b	11.3723 ± 0.0003 Å
c	37.0062 ± 0.0009 Å
α	90°
β	96.36 ± 0.001°
γ	90°
Cell volume	4336 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
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	0.0738
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.1047
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301829 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure.	4068795.cif
178577	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 4/06/87.	4068795.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068795.cif
39976	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068792, 4068793, 4068794, 4068795 via cif-deposit CGI script.	4068795.cif