Crystallography Open Database

Information card for entry 4308940

Preview

Coordinates	4308940.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H28 Br Mn2 N6 O3
Calculated formula	C27 H28 Br Mn2 N6 O3
SMILES	[Mn]123(Br)([n]4n([Mn]56789(C#[O])C#[O])c(cc4C[N]1(Cc1[n]2cccc1)Cc1[n]3cccc1)C[c]15[cH]6[cH]7[cH]8[cH]19)[O]=CN(C)C
Title of publication	Redox Site Confinement in Highly Unsymmetric Dimanganese Complexes
Authors of publication	Tianlu Sheng; Sebastian Dechert; Isabella Hyla-Kryspin; Rainer F. Winter; Franc Meyer
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	3863 - 3874
a	9.2302 ± 0.0007 Å
b	12.3696 ± 0.0009 Å
c	13.0842 ± 0.001 Å
α	84.862 ± 0.006°
β	72.713 ± 0.006°
γ	82.59 ± 0.006°
Cell volume	1412.41 ± 0.19 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 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	0.0269
Residual factor for significantly intense reflections	0.0248
Weighted residual factors for significantly intense reflections	0.0604
Weighted residual factors for all reflections included in the refinement	0.0614
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
179127 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/89.	4308940.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4308940.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308940.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4308940.cif