Crystallography Open Database

Information card for entry 4076361

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Structure parameters

Chemical name	(1,3-Dimethyl-2,3-dihydro-1<i>H</i>-imidazol-2-ylidene-κ<i>C</i>^2^)trifluoroboron
Formula	C6 H10 B F3 N2
Calculated formula	C6 H10 B F3 N2
Title of publication	High-Yield Thermolytic Conversion of Imidazolium Salts into Arduengo Carbene Adducts with BF3and PF5
Authors of publication	Tian, Chong; Nie, Wanli; Borzov, Maxim V.; Su, Pengfei
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	5
Pages of publication	1751
a	7.2873 ± 0.0008 Å
b	7.7101 ± 0.0008 Å
c	15.1225 ± 0.0016 Å
α	90°
β	101.933 ± 0.002°
γ	90°
Cell volume	831.31 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0685
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0957
Weighted residual factors for all reflections included in the refinement	0.1046
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
301830 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure.	4076361.cif
178652	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 4/07/63.	4076361.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4076361.cif
51936	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4076361, 4076362, 4076363, 4076364 via cif-deposit CGI script.	4076361.cif