Crystallography Open Database

Information card for entry 1558753

Preview

Coordinates	1558753.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H51 B Cl Fe N P Rh
Calculated formula	C34 H51 B Cl Fe N P Rh
SMILES	[Rh]123([P](C(C)C)(C(C)C)C(C)C)(Cl)[N]4([B]2([CH]1=[C]34[c]12[cH]3[Fe]4567891([cH]([cH]38)[cH]29)[cH]1[cH]4[cH]5[cH]6[cH]71)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	18.5 ± 0.003 Å
b	10.9446 ± 0.0014 Å
c	16.701 ± 0.005 Å
α	90°
β	99.868 ± 0.018°
γ	90°
Cell volume	3331.5 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0189
Residual factor for significantly intense reflections	0.0174
Weighted residual factors for significantly intense reflections	0.0434
Weighted residual factors for all reflections included in the refinement	0.0443
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.	1558753.cif