Crystallography Open Database

Information card for entry 1514637

Preview

Coordinates	1514637.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H46 B2 F12 N10 O Rh2
Calculated formula	C42 H46 B2 F12 N10 O Rh2
SMILES	[Rh]12([Rh]([N](=CN1c1ccc(F)cc1)c1ccc(F)cc1)([N](=CN2c1ccc(cc1)F)c1ccc(F)cc1)([N]#CC)([N]#CC)[N]#CC)([N]#CC)([N]#CC)[N]#CC.[B](F)(F)(F)[F-].O(CC)CC.[B](F)(F)(F)[F-]
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	11.042 ± 0.002 Å
b	32.589 ± 0.007 Å
c	14.243 ± 0.003 Å
α	90°
β	100.66 ± 0.03°
γ	90°
Cell volume	5036.9 ± 1.8 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	0.0852
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.1314
Weighted residual factors for all reflections included in the refinement	0.1435
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	1514637.cif
110206	2014-04-18	cif/ Adding structures of 1514637, 1514638, 1514639, 1514640, 1514641, 1514642 via cif-deposit CGI script.	1514637.cif