Crystallography Open Database

Information card for entry 8107509

Preview

Coordinates	8107509.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H39 Fe2 N O4 P2 S2
Calculated formula	C48 H39 Fe2 N O4 P2 S2
SMILES	C([Fe]123(C#[O])[Fe](C#[O])(C#[O])([P](c4ccccc4)(c4ccccc4)N(c4ccccc4)[P]1(c1ccccc1)c1ccccc1)([S]2Cc1ccccc1)[S]3Cc1ccccc1)#[O]
Title of publication	Crystal structure of tetracarbonyl-{μ-[N-(diphenylphosphanyl)-N,P,P-triphenylphosphinous amide]}-bis[μ-(phenylmethanethiolato)]diiron (Fe–Fe), C48H39Fe2NO4P2S2
Authors of publication	Gao, Xin-Ping; Lü, Shuang; Li, Qian-Li
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	4
Pages of publication	607 - 609
a	11.4073 ± 0.0011 Å
b	16.9013 ± 0.0014 Å
c	11.8261 ± 0.0012 Å
α	90°
β	108.297 ± 0.004°
γ	90°
Cell volume	2164.8 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0437
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0714
Weighted residual factors for all reflections included in the refinement	0.074
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
286398 (current)	2023-09-19	cif/ Adding structures of 8107509 via cif-deposit CGI script.	8107509.cif