Crystallography Open Database

Information card for entry 1546902

Preview

Coordinates	1546902.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4,4-di-tert-butyl-1,2,2,5-tetraphenyl-3,4-dihydro-2H-1λ^4^,4,2λ^4^-azaphosphaborol-4-ium trifluoromethanesulfonate dichloromethane solvate
Formula	C36 H42 B Cl2 F3 N O3 P S
Calculated formula	C36 H42 B Cl2 F3 N O3 P S
SMILES	ClCCl.S(=O)(=O)([O-])C(F)(F)F.[P+]1(C[B]([N](=C1c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C(C)(C)C)C(C)(C)C
Title of publication	Reactivity of the geminal phosphinoborane tBu <sub>2</sub> PCH <sub>2</sub> BPh <sub>2</sub> towards alkynes, nitriles, and nitrilium triflates
Authors of publication	Habraken, Evi R. M.; Mens, Lars C.; Nieger, Martin; Lutz, Martin; Ehlers, Andreas W.; Slootweg, J. Chris
Journal of publication	Dalton Transactions
Year of publication	2017
Journal volume	46
Journal issue	36
Pages of publication	12284 - 12292
a	11.0882 ± 0.0005 Å
b	17.6065 ± 0.0007 Å
c	18.5479 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3621 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	9
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	0.0591
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1299
Weighted residual factors for all reflections included in the refinement	0.135
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
282777 (current)	2023-04-20	cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M.	1546902.cif
199981	2017-08-29	cif/ Adding structures of 1546899, 1546900, 1546901, 1546902, 1546903, 1546904, 1546905, 1546906 via cif-deposit CGI script.	1546902.cif