Crystallography Open Database

Information card for entry 1507948

Preview

Coordinates	1507948.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Gandelman-99(Yuri)
Formula	C37 H38 Cl F6 N4 O P3 Rh
Calculated formula	C37 H38 Cl F6 N4 O P3 Rh
SMILES	[Rh]12(Cl)[P](CCN3N2N(CC[P]1(c1ccccc1)c1ccccc1)c1c3cccc1)(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].O=CN(C)C
Title of publication	Nitrenium ions as ligands for transition metals.
Authors of publication	Tulchinsky, Yuri; Iron, Mark A.; Botoshansky, Mark; Gandelman, Mark
Journal of publication	Nature chemistry
Year of publication	2011
Journal volume	3
Journal issue	7
Pages of publication	525 - 531
a	9.586 ± 0.002 Å
b	12.425 ± 0.002 Å
c	17.906 ± 0.004 Å
α	104.92 ± 0.03°
β	91.5 ± 0.02°
γ	107.28 ± 0.03°
Cell volume	1955.6 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1111
Residual factor for significantly intense reflections	0.0776
Weighted residual factors for significantly intense reflections	0.2147
Weighted residual factors for all reflections included in the refinement	0.2317
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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.	1507948.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507948.cif
62494	2012-07-09	cif/ Adding structures of 1507948 via cif-deposit CGI script.	1507948.cif