Crystallography Open Database

Information card for entry 1550524

Preview

Coordinates	1550524.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Mn9-lipoate Delta-Delta enantiomer
Formula	C78 H102 Cl Mn9 N6 O28 S6
Calculated formula	C78 H102 Cl Mn9 N6 O28 S6
Title of publication	Molecular multifunctionality preservation upon surface deposition for a chiral Single-Molecule Magnet
Authors of publication	Mitcov, Dmitri; Pedersen, Anders Hjordt; Ceccato, Marcel; Gelardi, Rikke Munch; Hassenkam, Tue; Konstantatos, Andreas; Reinholdt, Anders; Sørensen, Mikkel A.; Thulstrup, Peter Waaben Waaben; Vinum, Morten Gotthold; Wilhelm, Fabrice; Rogalev, Andrei; Wernsdorfer, Wolfgang; Brechin, Euan K.; Piligkos, Stergios
Journal of publication	Chemical Science
Year of publication	2019
a	13.4007 ± 0.0006 Å
b	25.1409 ± 0.0011 Å
c	26.8999 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	9062.7 ± 0.7 Å³
Cell temperature	122 K
Ambient diffraction temperature	120 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0547
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1202
Weighted residual factors for all reflections included in the refinement	0.1249
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation probe	x-ray
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
213329 (current)	2019-01-26	cif/ Adding structures of 1550523, 1550524 via cif-deposit CGI script.	1550524.cif