Crystallography Open Database

Information card for entry 1550340

Preview

Coordinates	1550340.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H45 F12 Fe N6 O P2
Calculated formula	C40 H45 F12 Fe N6 O P2
SMILES	[Fe]123([n]4c(c5[n]2ccc(c5)C)cc(cc4)C)([n]2c(c4[n]3ccc(c4)C)cc(cc2)C)[n]2c(c3[n]1ccc(c3)C)cc(cc2)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O(CC)CC
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	8.6648 ± 0.0002 Å
b	14.3856 ± 0.0003 Å
c	17.4683 ± 0.0004 Å
α	83.227 ± 0.002°
β	85.655 ± 0.002°
γ	82.022 ± 0.002°
Cell volume	2137.36 ± 0.08 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1102
Residual factor for significantly intense reflections	0.0625
Weighted residual factors for significantly intense reflections	0.141
Weighted residual factors for all reflections included in the refinement	0.1643
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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.	1550340.cif