Crystallography Open Database

Information card for entry 1546903

Preview

Coordinates	1546903.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4,4-di-tert-butyl-5-methyl-2,2-diphenyl-3,4-dihydro-2H-1,4,2-azaphosphaborol-4-ium-2-uide
Formula	C28 H35 B N P
Calculated formula	C28 H35 B N P
SMILES	N1=C([P+](C[B]1(c1ccccc1)c1ccccc1)(C(C)(C)C)C(C)(C)C)c1ccccc1
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	8.1447 ± 0.0002 Å
b	16.6623 ± 0.0004 Å
c	17.5476 ± 0.0004 Å
α	90°
β	91.644 ± 0.001°
γ	90°
Cell volume	2380.39 ± 0.1 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
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	0.039
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0874
Weighted residual factors for all reflections included in the refinement	0.0899
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	1546903.cif
199981	2017-08-29	cif/ Adding structures of 1546899, 1546900, 1546901, 1546902, 1546903, 1546904, 1546905, 1546906 via cif-deposit CGI script.	1546903.cif