Crystallography Open Database

Information card for entry 1558768

Preview

Coordinates	1558768.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H55 B Cl F3 N2 P Rh
Calculated formula	C39 H55 B Cl F3 N2 P Rh
SMILES	[Rh]123(Cl)([P](C(C)C)(C(C)C)C(C)C)[N]4([B]1([C]2(=[C]34c1ccc(N(C)C)cc1)c1ccc(cc1)C(F)(F)F)c1c(cc(cc1C)C)C)C(C)(C)C
Title of publication	Diverse Ring-Opening Reactions of Rhodium η4-Azaborete Complexes
Authors of publication	Heß, Merlin; Stennett, Thomas; Fantuzzi, Felipe; Bertermann, Rüdiger; Schock, Marvin; Schäfer, Marius; Thiess, Torsten; Braunschweig, Holger
Journal of publication	Chemical Science
Year of publication	2020
a	16.099 ± 0.007 Å
b	12.139 ± 0.003 Å
c	20.044 ± 0.006 Å
α	90°
β	96.049 ± 0.012°
γ	90°
Cell volume	3895 ± 2 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	8
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	0.0341
Residual factor for significantly intense reflections	0.0276
Weighted residual factors for significantly intense reflections	0.0602
Weighted residual factors for all reflections included in the refinement	0.0636
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
254816 (current)	2020-08-05	cif/ Adding structures of 1558751, 1558752, 1558753, 1558754, 1558755, 1558756, 1558757, 1558758, 1558759, 1558760, 1558761, 1558762, 1558763, 1558764, 1558765, 1558766, 1558767, 1558768, 1558769, 1558770, 1558771, 1558772, 1558773, 1558774, 1558775, 1558776, 1558777, 1558778, 1558779 via cif-deposit CGI script.	1558768.cif