Crystallography Open Database

Information card for entry 1547980

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Coordinates	1547980.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H20 N4 Ni O6 P2
Calculated formula	C16 H20 N4 Ni O6 P2
SMILES	[Ni]1234(OP(=O)(O)CC[N]1=Cc1[n]2cccc1)OP(=O)(O)CC[N]4=Cc1[n]3cccc1
Title of publication	Engineering the magnetic coupling and anisotropy at the molecule-magnetic surface interface in molecular spintronic devices
Authors of publication	Victoria E. Campbell; Monica Tonelli; Irene Cimatti; Jean-Baptiste Moussy; Ludovic Tortech; Yannick J. Dappe; Eric Riviere; Regis Guillot; Sophie Delprat; Richard Mattana; Pierre Seneor; Philippe Ohresser; Fadi Choueikani; Edwige Otero; Florian Koprowiak; Vijay Gopal Chilkuri; Nicolas Suaud; Nathalie Guihery; Anouk Galtayries; Frederic Miserque; Marie-Anne Arrio; Philippe Sainctavit; Talal Mallah
Journal of publication	Nature Communications
Year of publication	2016
Journal volume	7
Pages of publication	13646
a	25.9071 ± 0.0008 Å
b	9.1614 ± 0.0003 Å
c	16.4713 ± 0.0004 Å
α	90°
β	100.956 ± 0.001°
γ	90°
Cell volume	3838.1 ± 0.2 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0728
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1274
Weighted residual factors for all reflections included in the refinement	0.1401
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
203069 (current)	2017-11-10	cif/ Adding structures of 1547980 via cif-deposit CGI script.	1547980.cif