Crystallography Open Database

Information card for entry 4344734

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Structure parameters

Formula	C49 H51 B2 F8 Fe N4 P3
Calculated formula	C49 H51 B2 F8 Fe N4 P3
SMILES	[Fe]12([P](c3ccccc3)(c3ccccc3)CC(C[P]1(c1ccccc1)c1ccccc1)(C[P]2(c1ccccc1)c1ccccc1)C)([N]#CC)([N]#CC)[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C(#N)C
Title of publication	Controlled Flexible Coordination in Tripodal Iron(II) Phosphane Complexes: Effects on Reactivity.
Authors of publication	Petuker, Anette; Merz, Klaus; Merten, Christian; Apfel, Ulf-Peter
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	3
Pages of publication	1183 - 1191
a	13.352 ± 0.007 Å
b	18.685 ± 0.01 Å
c	19.802 ± 0.01 Å
α	90°
β	90.679 ± 0.008°
γ	90°
Cell volume	4940 ± 4 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	7
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	0.0691
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.141
Weighted residual factors for all reflections included in the refinement	0.157
Goodness-of-fit parameter for all reflections included in the refinement	1.0432
Diffraction radiation wavelength	0.710747 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4344734.cif
206162	2018-02-04	cif/ Updating space group information in entries 4344734, 4513805, 7037842, 7038102, 7038103, 7038104, 7038106, 7038307, 7154738, 7223767.	4344734.cif
175603	2016-02-04	cif/ Adding structures of 4344734 via cif-deposit CGI script.	4344734.cif