Crystallography Open Database

Information card for entry 4302971

Preview

Coordinates	4302971.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H45 Cu F3 N O3 P2 S
Calculated formula	C25 H45 Cu F3 N O3 P2 S
SMILES	[Cu]12[P](C(c3[n]2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)C)(C(C)(C)C)C(C)(C)C.S(=O)(=O)([O-])C(F)(F)F
Title of publication	CuI Complexes with a Noninnocent PNP Ligand: Selective Dearomatization and Electrophilic Addition Reactivity
Authors of publication	Jarl Ivar van der Vlugt; Evgeny A. Pidko; Dieter Vogt; Martin Lutz; Anthony L. Spek
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	7513 - 7515
a	13.6123 ± 0.0006 Å
b	15.5471 ± 0.001 Å
c	16.7517 ± 0.0008 Å
α	81.577 ± 0.003°
β	67.116 ± 0.003°
γ	69.008 ± 0.003°
Cell volume	3049.3 ± 0.3 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 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	0.1747
Residual factor for significantly intense reflections	0.0741
Weighted residual factors for significantly intense reflections	0.1214
Weighted residual factors for all reflections included in the refinement	0.1505
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
179067 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/29.	4302971.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4302971.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4302971.cif
1125	2010-04-25	cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition.	4302971.cif