Crystallography Open Database

Information card for entry 8107512

Preview

Coordinates	8107512.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H37 Fe2 N O4 P2 Se2
Calculated formula	C47 H37 Fe2 N O4 P2 Se2
SMILES	[Se]1([Fe]23([Se]([Fe]12([P](N([P]3(c1ccccc1)c1ccccc1)Cc1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O])c1ccccc1)(C#[O])C#[O])c1ccccc1
Title of publication	Crystal structure of bis(μ-benzeneselenolato)-(μ-[N-benzyl-N-(diphenylphosphanyl)-P,P-diphenylphosphinous amide])-tetracarbonyl diiron (Fe–Fe), C47H37Fe2NO4P2Se2
Authors of publication	Bai, Shu-Fen; 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	619 - 621
a	12.8144 ± 0.0011 Å
b	17.9714 ± 0.0015 Å
c	19.1077 ± 0.0017 Å
α	90°
β	104.329 ± 0.004°
γ	90°
Cell volume	4263.5 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 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	0.0898
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.0835
Weighted residual factors for all reflections included in the refinement	0.0968
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
286401 (current)	2023-09-19	cif/ Adding structures of 8107512 via cif-deposit CGI script.	8107512.cif