Crystallography Open Database

Information card for entry 4301095

Preview

Coordinates	4301095.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H68 Mn2 N4 O12 Rb
Calculated formula	C70 H68 Mn2 N4 O12 Rb
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]52cccc[c]135)c1c4cccc1)(C#[O])(C#[O])C#[O].[Rb]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	9.94 ± 0.001 Å
b	17.573 ± 0.001 Å
c	20.179 ± 0.001 Å
α	66.025 ± 0.001°
β	79.711 ± 0.001°
γ	89.103 ± 0.001°
Cell volume	3162.5 ± 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	0.063
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0806
Weighted residual factors for all reflections included in the refinement	0.0882
Goodness-of-fit parameter for all reflections included in the refinement	1.004
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179048 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/10.	4301095.cif
120081	2014-07-11	Adding DOIs to range 4/30 structures.	4301095.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4301095.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4301095.cif
1054	2010-03-28	cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing.	4301095.cif