Crystallography Open Database

Information card for entry 4301099

Preview

Coordinates	4301099.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H76 K Mn2 N4 O13
Calculated formula	C70 H68 K Mn2 N4 O12
SMILES	[Mn]123([n]4c([c]53[c]2(C1(c1ccccc1)c1ccccc1)cccc5)c1[n]([Mn]23(C#[O])(C#[O])(C#[O])C(c5ccccc5)(c5ccccc5)[c]52[c]13cccc5)c1c4cccc1)(C#[O])(C#[O])C#[O].[K]1234567[O]8CC[N]96CC[O]3CC[O]2CC[N]7(CC[O]1CC8)CC[O]5CC[O]4CC9
Title of publication	Stable and Highly Persistent Quinoxaline-Centered Metalloorganic Radical Anions: Preparation, Structural, Spectroscopic, and Computational Investigations
Authors of publication	Sylvie Choua; Jean-Pierre Djukic; Jérôme Dalléry; André Bieber; Richard Welter; Jean-Paul Gisselbrecht; Philippe Turek; Louis Ricard
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	149 - 163
a	13.659 ± 0.001 Å
b	15.838 ± 0.001 Å
c	17.601 ± 0.001 Å
α	65.824 ± 0.001°
β	84.832 ± 0.001°
γ	75.635 ± 0.001°
Cell volume	3364.8 ± 0.4 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0568
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1253
Weighted residual factors for all reflections included in the refinement	0.1337
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Version history is temporarily not available due to server issues.