Crystallography Open Database

Information card for entry 1548942

Preview

Coordinates	1548942.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	LCAR780
Formula	C70.5 H46 B F24 I N O P2 Rh
Calculated formula	C70.5 H46 B F24 I N O P2 Rh
SMILES	[I]1[Rh]([P](c2c1cccc2)(c1ccccc1)c1ccccc1)([P](c1ncccc1)(c1ccccc1)c1ccccc1)C#[O].FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.CCCCC
Title of publication	<b>XBphos-Rh</b>: a halogen-bond assembled supramolecular catalyst.
Authors of publication	Carreras, Lucas; Serrano-Torné, Marta; van Leeuwen, Piet W. N. M.; Vidal-Ferran, Anton
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	15
Pages of publication	3644 - 3648
a	12.9235 ± 0.0009 Å
b	15.961 ± 0.0013 Å
c	18.3296 ± 0.0019 Å
α	79.049 ± 0.008°
β	71.52 ± 0.008°
γ	88.475 ± 0.006°
Cell volume	3518.3 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1538
Residual factor for significantly intense reflections	0.1068
Weighted residual factors for significantly intense reflections	0.3123
Weighted residual factors for all reflections included in the refinement	0.3366
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
228812 (current)	2019-11-17	cif/ Updating files of 1548941, 1548942 Original log message: Adding full bibliography for 1548941--1548942.cif.	1548942.cif
206506	2018-02-20	cif/ Adding structures of 1548941, 1548942 via cif-deposit CGI script.	1548942.cif