Crystallography Open Database

Information card for entry 4131284

Preview

Coordinates	4131284.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H56 Br Cl2 N5 Ni O2
Calculated formula	C53 H54 Br N5 Ni O2
SMILES	[Ni]123Oc4c(cc(cc4C=[N]2c2c([N]1=Cc1c(O3)c(cc(c1)C(C)(C)C)C(C)(C)C)ccc(c2)C#Cc1nc(ccc1)c1nc(ccc1)c1nc(Br)ccc1)C(C)(C)C)C(C)(C)C
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	41.7129 ± 0.0008 Å
b	7.0905 ± 0.0001 Å
c	17.3156 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	5121.35 ± 0.15 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0519
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.135
Weighted residual factors for all reflections included in the refinement	0.1373
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	1.54183 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
241516 (current)	2019-11-25	cif/ Adding structures of 4131284 via cif-deposit CGI script.	4131284.cif