Crystallography Open Database

Information card for entry 1546825

Preview

Coordinates	1546825.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H52 B F24 Ir N2 P2
Calculated formula	C78 H52 B F24 Ir N2 P2
SMILES	[IrH2]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[n]2ccccc2c2[n]1cccc2.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
Title of publication	Rotaxane synthesis exploiting the M( <scp>i</scp> )/M( <scp>iii</scp> ) redox couple
Authors of publication	Emerson-King, Jack; Knighton, Richard C.; Gyton, Matthew R.; Chaplin, Adrian B.
Journal of publication	Dalton Transactions
Year of publication	2017
Journal volume	46
Journal issue	35
Pages of publication	11645 - 11655
a	17.7616 ± 0.0004 Å
b	18.096 ± 0.0004 Å
c	25.5666 ± 0.0006 Å
α	90°
β	109.065 ± 0.003°
γ	90°
Cell volume	7766.7 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0502
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0707
Weighted residual factors for all reflections included in the refinement	0.0783
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
282777 (current)	2023-04-20	cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M.	1546825.cif
199938	2017-08-25	cif/ Adding structures of 1546825, 1546826, 1546827, 1546828, 1546829, 1546830, 1546831 via cif-deposit CGI script.	1546825.cif