Crystallography Open Database

Information card for entry 1506405

Preview

Coordinates	1506405.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H39 B Cu F4 N3 P2
Calculated formula	C49 H39 B Cu F4 N3 P2
SMILES	[Cu]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[n]2c(c3[n]1cccc3)cnc1ccccc21.[B](F)(F)(F)[F-]
Title of publication	Structural changes upon photoexcitation into the metal-to-ligand charge-transfer state of [Cu(pqx)(PPh3)2]+ probed by resonance Raman spectroscopy and density functional theory.
Authors of publication	Waterland, Mark R.; Howell, Sarah L.; Gordon, Keith C.; Burrell, Anthony K.
Journal of publication	The journal of physical chemistry. A
Year of publication	2005
Journal volume	109
Journal issue	39
Pages of publication	8826 - 8833
a	10.764 ± 0.002 Å
b	12.387 ± 0.002 Å
c	16.56 ± 0.003 Å
α	87.73 ± 0.03°
β	76.22 ± 0.03°
γ	80.64 ± 0.03°
Cell volume	2115.9 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1107
Residual factor for significantly intense reflections	0.0604
Weighted residual factors for significantly intense reflections	0.182
Weighted residual factors for all reflections included in the refinement	0.2424
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	1506405.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506405.cif
50286	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506405 via cif-deposit CGI script.	1506405.cif