Crystallography Open Database

Information card for entry 7113887

Preview

Coordinates	7113887.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H38 Mn2 O4
Calculated formula	C48 H38 Mn2 O4
SMILES	[Mn]12345(C#[O])(C#[O])([C](#[C]1C(=C([C]1#[C]([Mn]67891(C#[O])(C#[O])[c]1([cH]6[cH]7[cH]8[cH]91)C)c1ccccc1)c1ccc(cc1)C)c1ccc(cc1)C)c1ccccc1)[c]1([cH]2[cH]3[cH]4[cH]51)C
Title of publication	Electrocatalytic dimerisation of non-heteroatom-substituted manganese alkynylcarbene complexesElectronic supplementary information (ESI) available: details of syntheses and spectral characterisation of the new complexes, ORTEP plot of complex 3b. See http://www.rsc.org/suppdata/cc/b3/b300623a/
Authors of publication	Ortin, Yannick; Sournia-Saquet, Alix; Lugan, Noël; Mathieu, René
Journal of publication	Chemical Communications
Year of publication	2003
Journal issue	9
Pages of publication	1060
a	11.3732 ± 0.0016 Å
b	18.282 ± 0.003 Å
c	19.26 ± 0.005 Å
α	90°
β	106.65 ± 0.02°
γ	90°
Cell volume	3836.7 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0717
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.096
Weighted residual factors for all reflections included in the refinement	0.1067
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
180252 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/38.	7113887.cif
115328	2014-06-03	cif/ Adding structures of 7113886, 7113887 via cif-deposit CGI script.	7113887.cif