Crystallography Open Database

Information card for entry 4081858

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Structure parameters

Formula	C27 H37 B F4 N O P
Calculated formula	C27 H37 B F4 N O P
SMILES	[P+]1(c2ccccc2N(c2ccccc2)[C@@H]1OCC)(C1CCCCC1)C1CCCCC1.[B](F)(F)(F)[F-]
Title of publication	New Phosphine-Functionalized NHC Ligands: Discovery of an Effective Catalyst for the Room-Temperature Amination of Aryl Chlorides with Primary and Secondary Amines
Authors of publication	Wheaton, Craig A.; Bow, John-Paul J.; Stradiotto, Mark
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	21
Pages of publication	6148
a	8.605 ± 0.0005 Å
b	14.4373 ± 0.0008 Å
c	21.6605 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	2690.9 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.05
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1098
Weighted residual factors for all reflections included in the refinement	0.116
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4081858.cif
178707	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 4/08/18.	4081858.cif
91784	2013-12-13	cif/ Adding structures of 4081856, 4081857, 4081858, 4081859 via cif-deposit CGI script.	4081858.cif