Crystallography Open Database

Information card for entry 4032168

Preview

Coordinates	4032168.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H31 F6 N2 P
Calculated formula	C27 H31 F6 N2 P
SMILES	c1n(cc[n+]1[C@H](C)c1cccc2ccccc12)c1c(cccc1C(C)C)C(C)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Readily Accessible Unsymmetrical Unsaturated 2,6-Diisopropylphenyl N-Heterocyclic Carbene Ligands. Applications in Enantioselective Catalysis.
Authors of publication	Tarrieu, Robert; Dumas, Adrien; Thongpaen, Jompol; Vives, Thomas; Roisnel, Thierry; Dorcet, Vincent; Crévisy, Christophe; Baslé, Olivier; Mauduit, Marc
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	4
Pages of publication	1880 - 1887
a	10.0763 ± 0.0004 Å
b	10.0763 Å
c	46.527 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	4091.1 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	170
Hermann-Mauguin space group symbol	P 65
Hall space group symbol	P 65
Residual factor for all reflections	0.066
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1318
Weighted residual factors for all reflections included in the refinement	0.1392
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation probe	x-ray
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
193566 (current)	2017-03-04	cif/ Updating files of 4032167, 4032168, 4032169, 4032170 Original log message: Adding full bibliography for 4032167--4032170.cif.	4032168.cif
191215	2017-02-03	cif/ Adding structures of 4032167, 4032168, 4032169, 4032170 via cif-deposit CGI script.	4032168.cif