Crystallography Open Database

Information card for entry 1504399

Preview

Coordinates	1504399.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C85 H109 Mn6 N7 O26 S2
Calculated formula	C85 H109 Mn6 N7 O26 S2
Title of publication	Grafting derivatives of Mn6 single-molecule magnets with high anisotropy energy barrier on Au111 surface.
Authors of publication	Moro, F.; Corradini, V.; Evangelisti, M.; De Renzi, V.; Biagi, R.; del Pennino, U.; Milios, C. J.; Jones, L. F.; Brechin, E. K.
Journal of publication	The journal of physical chemistry. B
Year of publication	2008
Journal volume	112
Journal issue	32
Pages of publication	9729 - 9735
a	12.8647 ± 0.0005 Å
b	13.1373 ± 0.0005 Å
c	16.1689 ± 0.0006 Å
α	92.116 ± 0.002°
β	101.617 ± 0.002°
γ	114.076 ± 0.002°
Cell volume	2422.07 ± 0.17 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.1349
Residual factor for significantly intense reflections	0.0847
Weighted residual factors for all reflections	0.0925
Weighted residual factors for significantly intense reflections	0.0785
Weighted residual factors for all reflections included in the refinement	0.0785
Goodness-of-fit parameter for all reflections included in the refinement	1.0236
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504399.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504399.cif
42012	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504399 via cif-deposit CGI script.	1504399.cif