Crystallography Open Database

Information card for entry 4087598

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Coordinates	4087598.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H34 Fe N2 O P2 S
Calculated formula	C34 H34 Fe N2 O P2 S
SMILES	c12ccccc1c1c3c(ccc1)c1cccc([n]1[Fe]3(C#[O])([P](C)(C)c1ccccc1)([P](C)(C)c1ccccc1)S2)N
Title of publication	Di- and Mononuclear Iron Complexes of N,C,S-Tridentate Ligands Containing an Aminopyridyl Group: Effect of the Pendant Amine Site on Catalytic Properties for Proton Reduction
Authors of publication	Nakae, Toyotaka; Hirotsu, Masakazu; Kinoshita, Isamu
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	16
Pages of publication	3988
a	12.8198 ± 0.0019 Å
b	13.4489 ± 0.0018 Å
c	18.317 ± 0.003 Å
α	90°
β	108.301 ± 0.002°
γ	90°
Cell volume	2998.3 ± 0.8 Å³
Cell temperature	153 K
Ambient diffraction temperature	153 K
Number of distinct elements	7
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	0.0472
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0953
Weighted residual factors for all reflections included in the refinement	0.1009
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
236865 (current)	2019-11-24	cif/ Adding structures of 4087596, 4087597, 4087598, 4087599, 4087600 via cif-deposit CGI script.	4087598.cif