Crystallography Open Database

Information card for entry 4033187

Preview

Coordinates	4033187.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	'compound [RhCl(2a)]2'
Formula	C41 H38 Cl4 Rh2
Calculated formula	C41 H38 Cl4 Rh2
SMILES	[Rh]1234([Cl][Rh]567([Cl]1)[C]1(C[C@H]8[CH]5=[C]6(C[C@H]8[CH]7=1)c1ccccc1)c1ccccc1)[C]1(C[C@H]5[CH]2=[C]3(C[C@H]5[CH]4=1)c1ccccc1)c1ccccc1.C(Cl)Cl
Title of publication	Role of Regioisomeric Bicyclo[3.3.0]octa-2,5-diene Ligands in Rh Catalysis: Synthesis, Structural Analysis, Theoretical Study, and Application in Asymmetric 1,2- and 1,4-Additions.
Authors of publication	Mühlhäuser, Tina; Savin, Alex; Frey, Wolfgang; Baro, Angelika; Schneider, Andreas J.; Döteberg, Heinz-Günter; Bauer, Florian; Köhn, Andreas; Laschat, Sabine
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	24
Pages of publication	13468 - 13480
a	12.2875 ± 0.0006 Å
b	17.5098 ± 0.0008 Å
c	33.0426 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	7109.2 ± 0.6 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	4
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	0.0638
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0754
Weighted residual factors for all reflections included in the refinement	0.0804
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
204805 (current)	2018-01-06	cif/ Updating files of 4033184, 4033185, 4033186, 4033187 Original log message: Adding full bibliography for 4033184--4033187.cif.	4033187.cif
203430	2017-11-22	cif/ Adding structures of 4033187 via cif-deposit CGI script.	4033187.cif