Crystallography Open Database

Information card for entry 1544756

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Structure parameters

Common name	Compound 4
Chemical name	{]SiP(iPr)2P(NMe)]FeN2H4}{BArF4}
Formula	C73 H82 B F24 Fe N3 O1.5 P3 Si
Calculated formula	C73 H82 B F24 Fe N3 O1.5 P3 Si
SMILES	[Fe]123([P](c4ccccc4[Si]3(c3c([P]42CCN(CC4)C)cccc3)c2c([P]1(C(C)C)C(C)C)cccc2)(C(C)C)C(C)C)[NH2]N.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.O(CC)CC.O(CC)CC
Title of publication	Exploring secondary-sphere interactions in Fe-N x H y complexes relevant to N2 fixation.
Authors of publication	Creutz, Sidney E.; Peters, Jonas C.
Journal of publication	Chemical science
Year of publication	2017
Journal volume	8
Journal issue	3
Pages of publication	2321 - 2328
a	12.6269 ± 0.0013 Å
b	16.1557 ± 0.0017 Å
c	20.397 ± 0.002 Å
α	86.951 ± 0.005°
β	77.672 ± 0.005°
γ	72.605 ± 0.005°
Cell volume	3878.8 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0743
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1576
Weighted residual factors for all reflections included in the refinement	0.175
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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.	1544756.cif
196367	2017-05-06	cif/ Updating files of 1544751, 1544752, 1544753, 1544754, 1544755, 1544756, 1544757, 1544758, 1544759, 1544760 Original log message: Adding full bibliography for 1544751--1544760.cif.	1544756.cif
193745	2017-03-05	cif/ Updating files of 1544751, 1544752, 1544753, 1544754, 1544755, 1544756, 1544757, 1544758, 1544759, 1544760 Original log message: Adding full bibliography for 1544751--1544760.cif.	1544756.cif
189012	2016-12-09	cif/ Adding structures of 1544751, 1544752, 1544753, 1544754, 1544755, 1544756, 1544757, 1544758, 1544759, 1544760 via cif-deposit CGI script.	1544756.cif