Crystallography Open Database

Information card for entry 4126143

Preview

Coordinates	4126143.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H44 B2 Cl2 F8 N4 P2
Calculated formula	C37 H44 B2 Cl2 F8 N4 P2
SMILES	P(C1=[N+](CCN1C)C)(C1=[N+](CCN1C)C)c1cccc(c1c1c(P(c2ccccc2)c2ccccc2)cccc1C)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].ClCCl
Title of publication	α-Dicationic Chelating Phosphines: Synthesis and Application to the Hydroarylation of Dienes.
Authors of publication	Gu, Lianghu; Wolf, Lawrence M.; Zieliński, Adam; Thiel, Walter; Alcarazo, Manuel
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	13
Pages of publication	4948 - 4953
a	19.5245 ± 0.0008 Å
b	12.172 ± 0.0011 Å
c	17.6079 ± 0.001 Å
α	90°
β	102.298 ± 0.004°
γ	90°
Cell volume	4088.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	7
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	0.042
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0892
Weighted residual factors for all reflections included in the refinement	0.0949
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
296166 (current)	2024-11-29	Removed the '_chemical_name_systematic' and '_chemical_name_common' data names that had the 'Title' placeholder value.	4126143.cif
197279	2017-06-04	cif/ Adding structures of 4126143 via cif-deposit CGI script.	4126143.cif