Crystallography Open Database

Information card for entry 4113062

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Structure parameters

Formula	C15 H29 F6 N4 P
Calculated formula	C15 H29 F6 N4 P
SMILES	[N+]1(N2[C@@H](CC[C@H]2C)C)=CN(N2[C@@H](CC[C@H]2C)C)CC1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	1,3-Bis(N,N-dialkylamino)imidazolin-2-ylidenes: Synthesis and Reactivity of a New Family of Stable N-Heterocyclic Carbenes
Authors of publication	Manuel Alcarazo; Stephen J. Roseblade; Emma Alonso; Rosario Fernández; Eleuterio Alvarez; Fernando J. Lahoz; José M. Lassaletta
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	13242 - 13243
a	8.0332 ± 0.0002 Å
b	13.2741 ± 0.0003 Å
c	9.5148 ± 0.0002 Å
α	90°
β	107.835 ± 0.001°
γ	90°
Cell volume	965.84 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0266
Residual factor for significantly intense reflections	0.0257
Weighted residual factors for significantly intense reflections	0.0688
Weighted residual factors for all reflections included in the refinement	0.0697
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4113062.cif
178901	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/30.	4113062.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113062.cif
65482	2012-09-05	cif/ Adding structures of 4113062 via cif-deposit CGI script.	4113062.cif