Crystallography Open Database

Information card for entry 1558759

Preview

Coordinates	1558759.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H69 B2 Cl N2 P Rh
Calculated formula	C43 H69 B2 Cl N2 P Rh
SMILES	[N]12([B]3([C]4([Rh]13(Cl)([C]2=4C1C=CB(N(C=1C)C(C)(C)C)c1c(cc(cc1C)C)C)[P](C(C)C)(C(C)C)C(C)C)C)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	9.269 ± 0.003 Å
b	12.103 ± 0.003 Å
c	20.168 ± 0.007 Å
α	106.938 ± 0.01°
β	91.473 ± 0.014°
γ	96.9 ± 0.013°
Cell volume	2144.3 ± 1.2 Å³
Cell temperature	101 ± 2 K
Ambient diffraction temperature	101 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0236
Residual factor for significantly intense reflections	0.0221
Weighted residual factors for significantly intense reflections	0.0549
Weighted residual factors for all reflections included in the refinement	0.0561
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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.	1558759.cif