Crystallography Open Database

Information card for entry 4131283

Preview

Coordinates	4131283.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C95.25 H104.25 B0 Cl8.75 N8 Ni2 O4 Zn
Calculated formula	C95.25 H100.5 Cl8.75 N8 Ni2.1 O4.1 Zn
Title of publication	Six States Switching of Redox-Active Molecular Tweezers by Three Orthogonal Stimuli.
Authors of publication	Doistau, Benjamin; Benda, Lorien; Cantin, Jean-Louis; Chamoreau, Lise-Marie; Ruiz, Eliseo; Marvaud, Valérie; Hasenknopf, Bernold; Vives, Guillaume
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	27
Pages of publication	9213 - 9220
a	35.3839 ± 0.0004 Å
b	11.1376 ± 0.0002 Å
c	51.7427 ± 0.0009 Å
α	90°
β	95.806 ± 0.001°
γ	90°
Cell volume	20286.8 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.1181
Residual factor for significantly intense reflections	0.0863
Weighted residual factors for significantly intense reflections	0.2576
Weighted residual factors for all reflections included in the refinement	0.2893
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.66825 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
241515 (current)	2019-11-25	cif/ Adding structures of 4131283 via cif-deposit CGI script.	4131283.cif