Crystallography Open Database

Information card for entry 7028567

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Structure parameters

Formula	C36 H44 F12 Fe N8 P2
Calculated formula	C36 H44 F12 Fe N8 P2
SMILES	N#CC.c1(ccccc1)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[Fe]12345[n]6c(C=[N]5CCN(CC[N]3=Cc3[n]1c(ccc3)C)CC[N]4=Cc1[n]2c(ccc1)C)cccc6C
Title of publication	Light-induced excited spin state trapping effect on [Fe(mepy)3tren](PF6)2 solvated crystals.
Authors of publication	Tissot, Antoine; Rivière, Eric; Guillot, Régis; Toupet, Loic; Collet, Eric; Boillot, Marie-Laure
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	3
Pages of publication	1063 - 1071
a	13.0765 ± 0.0008 Å
b	16.957 ± 0.001 Å
c	17.994 ± 0.001 Å
α	90°
β	104.2 ± 0.007°
γ	90°
Cell volume	3868 ± 0.4 Å³
Cell temperature	10 ± 2 K
Ambient diffraction temperature	10 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0964
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.0943
Weighted residual factors for all reflections included in the refinement	0.1014
Goodness-of-fit parameter for all reflections included in the refinement	0.875
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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