Crystallography Open Database

Information card for entry 1514642

Preview

Coordinates	1514642.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H46 B2 F8 N6 P2 Rh2
Calculated formula	C48 H46 B2 F8 N6 P2 Rh2
SMILES	[F-][B](F)(F)F.[F-][B](F)(F)F.C[N]#C[Rh]12(C#[N]C)(C#[N]C)c3ccccc3[P]([Rh]2(C#[N]C)(C#[N]C)(C#[N]C)c2c([P]1(c1ccccc1)c1ccccc1)cccc2)(c1ccccc1)c1ccccc1
Title of publication	Unprecedented partial paddlewheel dirhodium methyl isocyanide compounds with unusual structural and electronic properties: a comprehensive experimental and theoretical study
Authors of publication	Li, Zhanyong; Chifotides, Helen T.; Dunbar, Kim R.
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	12
Pages of publication	4470
a	22.272 ± 0.004 Å
b	22.161 ± 0.004 Å
c	22.409 ± 0.004 Å
α	90°
β	119.43 ± 0.03°
γ	90°
Cell volume	9633 ± 4 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0459
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0899
Weighted residual factors for all reflections included in the refinement	0.0977
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514642.cif
132762	2015-03-04	Fixing some Z values and formulae	1514642.cif
110206	2014-04-18	cif/ Adding structures of 1514637, 1514638, 1514639, 1514640, 1514641, 1514642 via cif-deposit CGI script.	1514642.cif