Crystallography Open Database

Information card for entry 7709483

Preview

Coordinates	7709483.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	[P]1(CC[P]([Rh]21[H]C1C([H]2)C2CCC1C2)(C1CCCCC1)C1CCCCC1)(C1CCCCC1)C1CCCCC1.FS(F)(F)(F)(c1cc([B-](c2cc(cc(S(F)(F)(F)(F)F)c2)S(F)(F)(F)(F)F)(c2cc(S(F)(F)(F)(F)F)cc(S(F)(F)(F)(F)F)c2)c2cc(S(F)(F)(F)(F)F)cc(S(F)(F)(F)(F)F)c2)cc(S(F)(F)(F)(F)F)c1)F
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	19.5339 ± 0.0011 Å
b	19.016 ± 0.0014 Å
c	20.3007 ± 0.0009 Å
α	90°
β	91.727 ± 0.005°
γ	90°
Cell volume	7537.4 ± 0.8 Å³
Cell temperature	80 ± 2 K
Ambient diffraction temperature	80 ± 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	0.2369
Residual factor for significantly intense reflections	0.164
Weighted residual factors for significantly intense reflections	0.3631
Weighted residual factors for all reflections included in the refinement	0.38
Goodness-of-fit parameter for all reflections included in the refinement	1.671
Diffraction radiation probe	electron
Diffraction radiation wavelength	0.02508 Å
Diffraction radiation type	electron
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.	7709483.cif