Crystallography Open Database

Information card for entry 7132373

Preview

Coordinates	7132373.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H29 B N O2 P
Calculated formula	C40 H29 B N O2 P
SMILES	[P]1(Oc2ccc3ccccc3c2c2c3ccccc3ccc2O1)(N1c2ccccc2C(=Cc2ccccc12)c1ccccc1)[BH3]
Title of publication	Evolution of a 'privileged' P-alkene ligand: added planar chirality beats BINOL axial chirality in catalytic asymmetric C-C bond formation.
Authors of publication	Leinauer, Luisa; Parla, Giorgio; Messelbeger, Julian; Herrera, Alberto; Heinemann, Frank W.; Langer, Jens; Chuchelkin, Ilya; Grasruck, Alexander; Frieß, Sibylle; Chelouan, Ahmed; Gavrilov, Konstantin; Dorta, Romano
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2023
a	28.285 ± 0.003 Å
b	28.285 ± 0.003 Å
c	10.0973 ± 0.0012 Å
α	90°
β	90°
γ	120°
Cell volume	6996 ± 1.3 Å³
Cell temperature	100.15 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	146
Hermann-Mauguin space group symbol	R 3 :H
Hall space group symbol	R 3
Residual factor for all reflections	0.0683
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1241
Weighted residual factors for all reflections included in the refinement	0.1294
Goodness-of-fit parameter for all reflections included in the refinement	1.21
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
287692 (current)	2023-11-21	cif/ Adding structures of 7132372, 7132373, 7132374, 7132375 via cif-deposit CGI script.	7132373.cif