Crystallography Open Database

Information card for entry 1544752

Preview

Coordinates	1544752.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Compound 6
Chemical name	{[SiP(iPr)2P(NMe)]FeN2}{Na(THF)2}
Formula	C43 H65 Fe N3 Na O2 P3 Si
Calculated formula	C43 H65 Fe N3 Na O2 P3 Si
SMILES	CC([P]1(c2c([Si]34c5c([P]6(CCN(CC6)C)[Fe]14([P](c1c3cccc1)(C(C)C)C(C)C)[N]#[N][Na]([O]1CCCC1)[O]1CCCC1)cccc5)cccc2)C(C)C)C
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	13.454 ± 0.005 Å
b	10.208 ± 0.004 Å
c	32.264 ± 0.014 Å
α	90°
β	90.86 ± 0.008°
γ	90°
Cell volume	4431 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1237
Residual factor for significantly intense reflections	0.086
Weighted residual factors for significantly intense reflections	0.1956
Weighted residual factors for all reflections included in the refinement	0.2116
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
196367 (current)	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.	1544752.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.	1544752.cif
189012	2016-12-09	cif/ Adding structures of 1544751, 1544752, 1544753, 1544754, 1544755, 1544756, 1544757, 1544758, 1544759, 1544760 via cif-deposit CGI script.	1544752.cif