Crystallography Open Database

Information card for entry 4349484

Preview

Coordinates	4349484.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(Ph3PO)2MnBr2
Formula	C36 H30 Br2 Mn O2 P2
Calculated formula	C36 H30 Br2 Mn O2 P2
SMILES	[Mn](Br)(Br)([O]=P(c1ccccc1)(c1ccccc1)c1ccccc1)[O]=P(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Brilliant triboluminescence in a potential organic‒inorganic hybrid ferroelectric: (Ph3PO)2MnBr2
Authors of publication	Tang, Yuan-Yuan; Wang, Zhong-Xia; Li, Peng-Fei; You, Yu-Meng; Stroppa, Alessandro; Xiong, Ren-Gen
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	1
Pages of publication	154
a	10.013 ± 0.007 Å
b	10.253 ± 0.007 Å
c	10.564 ± 0.006 Å
α	65.31 ± 0.06°
β	63.75 ± 0.05°
γ	89.72 ± 0.07°
Cell volume	862 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0731
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0922
Weighted residual factors for all reflections included in the refinement	0.1483
Goodness-of-fit parameter for all reflections included in the refinement	0.863
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
234813 (current)	2019-11-23	cif/ Adding structures of 4349484 via cif-deposit CGI script.	4349484.cif