Crystallography Open Database

Information card for entry 7709485

Preview

Coordinates	7709485.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H72 B F40 P2 Rh S8
Calculated formula	C57 H72 B F40 P2 Rh S8
SMILES	[Rh]12([P](CC[P]1(C1CCCCC1)C1CCCCC1)(C1CCCCC1)C1CCCCC1)[H]C1C([H]2)C2CCC1C2.S(F)(F)(F)(F)(F)c1cc(cc(S(F)(F)(F)(F)F)c1)[B-](c1cc(S(F)(F)(F)(F)F)cc(S(F)(F)(F)(F)F)c1)(c1cc(S(F)(F)(F)(F)F)cc(S(F)(F)(F)(F)F)c1)c1cc(S(F)(F)(F)(F)F)cc(S(F)(F)(F)(F)F)c1
Title of publication	MicroED characterization of a robust cationic σ-alkane complex stabilized by the [B(3,5-(SF5)2C6H3)4]− anion, via on-grid solid/gas single-crystal to single-crystal reactivity
Authors of publication	Doyle, Laurence R.; Thompson, Emily A.; Burnage, Arron L.; Whitwood, Adrian C.; Jenkins, Huw T.; Macgregor, Stuart A.; Weller, Andrew S.
Journal of publication	Dalton Transactions
Year of publication	2022
a	19.4479 ± 0.0009 Å
b	19.0194 ± 0.001 Å
c	20.1725 ± 0.0007 Å
α	90°
β	91.572 ± 0.004°
γ	90°
Cell volume	7458.7 ± 0.6 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1385
Residual factor for significantly intense reflections	0.0865
Weighted residual factors for significantly intense reflections	0.2273
Weighted residual factors for all reflections included in the refinement	0.2587
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
272956 (current)	2022-02-15	cif/ Adding structures of 7709481, 7709482, 7709483, 7709484, 7709485 via cif-deposit CGI script.	7709485.cif