Crystallography Open Database

Information card for entry 4349559

Preview

Coordinates	4349559.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H32 Cl Cu N12 O4
Calculated formula	C28 H32 Cl Cu N12 O4
SMILES	C1Cn2c[n](cc2)[Cu]2([n]3cn(CCNC4=C(C(=O)C4=O)NCCn4c[n]2cc4)cc3)[n]2ccn(CCNC3=C(C(=O)C3=O)N1)c2.[Cl-]
Title of publication	Bromide anion-triggered visible responsive metallogels based on squaramide complexes
Authors of publication	Wu, Di; Jiang, Ruyong; Luo, Liang; He, Zhen; You, Jingsong
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2016
Journal volume	3
Journal issue	12
Pages of publication	1597
a	27.9361 ± 0.0013 Å
b	25.418 ± 0.0014 Å
c	6.0524 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	4297.7 ± 0.4 Å³
Cell temperature	293.15 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.1013
Residual factor for significantly intense reflections	0.0924
Weighted residual factors for significantly intense reflections	0.263
Weighted residual factors for all reflections included in the refinement	0.2698
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
234881 (current)	2019-11-23	cif/ Adding structures of 4349558, 4349559 via cif-deposit CGI script.	4349559.cif