Crystallography Open Database

Information card for entry 1550339

Preview

Coordinates	1550339.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H28 F12 Fe N8 P2
Calculated formula	C34 H28 F12 Fe N8 P2
SMILES	[Fe]1234([n]5c(c6[n]4cccc6)cccc5c4[n]1cccc4)[n]1c(c4[n]2c(c2[n]3cccc2)ccc4)cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.C(#N)C
Title of publication	Insights into the excited state dynamics of Fe(ii) polypyridyl complexes from variable-temperature ultrafast spectroscopy
Authors of publication	Carey, Monica C.; Adelman, Sara L.; McCusker, James K.
Journal of publication	Chemical Science
Year of publication	2019
a	12.3462 ± 0.0002 Å
b	12.3462 ± 0.0002 Å
c	48.9067 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	7454.8 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	76
Hermann-Mauguin space group symbol	P 41
Hall space group symbol	P 4w
Residual factor for all reflections	0.0607
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.1141
Goodness-of-fit parameter for all reflections included in the refinement	0.979
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
212509 (current)	2018-12-11	cif/ Adding structures of 1550339, 1550340 via cif-deposit CGI script.	1550339.cif