Crystallography Open Database

Information card for entry 1546507

Preview

Coordinates	1546507.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H72 B F24 P2 Rh
Calculated formula	C64 H72 B F24 P2 Rh
SMILES	[Rh]123([P](C4CCCCC4)(CC[P]1(C1CCCCC1)C1CCCCC1)C1CCCCC1)([CH2]=[CH]2C)[CH2]=[CH]3C.FC(F)(F)c1cc(cc(c1)[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)C(F)(F)F
Title of publication	Solid‒State Molecular Organometallic Chemistry. Single‒Crystal to Single‒Crystal Reactivity and Catalysis with Light Hydrocarbon Substrates.
Authors of publication	Chadwick, Fredrick M.; McKay, Alasdair I.; Martinez-Martinez, Antonio J.; Rees, Nick; Kraemer, Tobias; Macgregor, Stuart Alan; Weller, Andrew
Journal of publication	Chem. Sci.
Year of publication	2017
a	13.4908 ± 0.0004 Å
b	14.2693 ± 0.0004 Å
c	18.1051 ± 0.0004 Å
α	98.549 ± 0.002°
β	102.097 ± 0.002°
γ	94.411 ± 0.002°
Cell volume	3348.94 ± 0.16 Å³
Cell temperature	150.01 ± 0.1 K
Ambient diffraction temperature	150.01 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.061
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1417
Weighted residual factors for all reflections included in the refinement	0.1475
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
198564 (current)	2017-07-08	cif/ Adding structures of 1546503, 1546504, 1546505, 1546506, 1546507 via cif-deposit CGI script.	1546507.cif