Crystallography Open Database

Information card for entry 7713243

Preview

Coordinates	7713243.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H54 Cl4 Mn N4
Calculated formula	C29.875 H50.75 Cl4 Mn N4
SMILES	[Mn](Cl)(Cl)([Cl-])[Cl-].N1(CC[N+](=C1)C1CCCCC1)C1CCCC1.N1(C=[N+](CC1)C1CCCCC1)C1CCCCC1
Title of publication	A room temperature ferroelectric material with photoluminescence: (1,3-dicyclohexylimidazole)<sub>2</sub>MnCl<sub>4</sub>.
Authors of publication	Chen, Peng; Jiao, Shulin; Tang, Zheng; Sun, Xiaofan; Li, Dong; Yang, Zhu; Lu, Yanzhou; Zhang, Wentao; Cai, Hong-Ling; Wu, X. S.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
a	16.9646 ± 0.0007 Å
b	17.3879 ± 0.0007 Å
c	26.959 ± 0.0011 Å
α	81.6 ± 0.003°
β	78.332 ± 0.003°
γ	67.56 ± 0.004°
Cell volume	7177.4 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1779
Residual factor for significantly intense reflections	0.0964
Weighted residual factors for significantly intense reflections	0.2442
Weighted residual factors for all reflections included in the refinement	0.3102
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
298328 (current)	2025-03-07	cif/7: Fixing Z values and formulae	7713243.cif
284606	2023-06-29	cif/ Adding structures of 7713242, 7713243 via cif-deposit CGI script.	7713243.cif