Crystallography Open Database

Information card for entry 1544714

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Structure parameters

Chemical name	FePY5Me2OH2_PF6
Formula	C29 H33 F12 Fe N5 O4 P2
Calculated formula	C29 H33 F12 Fe N5 O4 P2
SMILES	[Fe]1234([OH2])[n]5ccccc5C(C)(c5[n]1cccc5)c1[n]2c(ccc1)C(C)(c1[n]3cccc1)c1[n]4cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O.O.O
Title of publication	Fe, Ru, and Os Complexes with the Same Molecular Framework: Comparison of Structures, Properties and Catalytic Activities
Authors of publication	Yoshida, Masaki; Kondo, Mio; Okamura, Masaya; Kanaike, Mari; Haesuwannakij, Setsiri; Sakurai, Hidehiro; Masaoka, Shigeyuki
Journal of publication	Faraday Discuss.
Year of publication	2016
a	11.6708 ± 0.0003 Å
b	12.9661 ± 0.0003 Å
c	13.4037 ± 0.0004 Å
α	72.888 ± 0.001°
β	65.578 ± 0.001°
γ	66.936 ± 0.001°
Cell volume	1677.9 ± 0.08 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0381
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.1053
Weighted residual factors for all reflections included in the refinement	0.1083
Goodness-of-fit parameter for all reflections included in the refinement	1.111
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1544714.cif
188865	2016-12-03	cif/ Adding structures of 1544711, 1544712, 1544713, 1544714, 1544715 via cif-deposit CGI script.	1544714.cif