Crystallography Open Database

Information card for entry 4513923

Preview

Coordinates	4513923.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	AES2-013
Chemical name	Compound-L4-Rh
Formula	C22 H33 B F4 P Rh
Calculated formula	C22 H33 B F4 P Rh
SMILES	[c]123[cH]4[cH]5[cH]6[cH]7[cH]1[Rh]134567([CH2]=[CH2]1)[P](C=C2)(C1CCCCC1)C1CCCCC1.[B](F)(F)(F)[F-]
Title of publication	Synthetic and Computational Studies on the Rhodium-Catalyzed Hydroamination of Aminoalkenes
Authors of publication	Strom, Alexandra E.; Balcells, David; Hartwig, John F.
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	9
Pages of publication	5651
a	26.861 ± 0.002 Å
b	7.7454 ± 0.0007 Å
c	21.4543 ± 0.0019 Å
α	90°
β	97.763 ± 0.001°
γ	90°
Cell volume	4422.6 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0566
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.0961
Weighted residual factors for all reflections included in the refinement	0.1068
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
204147 (current)	2017-12-11	cif/ Correcting the '_space_group.centring_type' data item enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5887.	4513923.cif
186248	2016-09-07	cif/ Updating files of 4513923, 4513924, 4513925 Original log message: Adding full bibliography for 4513923--4513925.cif.	4513923.cif
184752	2016-07-31	cif/ Adding structures of 4513923 via cif-deposit CGI script.	4513923.cif