Crystallography Open Database

Information card for entry 1570270

Preview

Coordinates	1570270.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H42 Cl2 Cu2 N6 O15
Calculated formula	C38 H42 Cl2 Cu2 N6 O15
SMILES	[Cu]12(OC(=O)[C@@H]([NH2]2)Cc2ccccc2)([O]=C2O[Cu]3([n]4c(c5[n]3cccc5)cccc4)([NH2][C@H]2Cc2ccccc2)[OH2])[n]2c(c3[n]1cccc3)cccc2.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O
Title of publication	Deciphering the anisotropic energy harvesting responses of an above room temperature molecular ferroelectric copper(II) complex single crystal.
Authors of publication	Haldar, Rajashi; Kumar, Ajay; Mandal, Dipankar; Shanmugam, Maheswaran
Journal of publication	Materials horizons
Year of publication	2024
Journal volume	11
Journal issue	2
Pages of publication	454 - 459
a	9.4947 ± 0.0002 Å
b	15.7979 ± 0.0003 Å
c	14.4936 ± 0.0003 Å
α	90°
β	93.65 ± 0.002°
γ	90°
Cell volume	2169.58 ± 0.08 Å³
Cell temperature	300 ± 0.1 K
Ambient diffraction temperature	300 ± 0.1 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0451
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0905
Weighted residual factors for all reflections included in the refinement	0.0955
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
289652 (current)	2024-02-04	cif/ Updating files of 1570270, 1570271 Original log message: Adding full bibliography for 1570270--1570271.cif.	1570270.cif
287454	2023-11-07	cif/ Adding structures of 1570270, 1570271 via cif-deposit CGI script.	1570270.cif