Crystallography Open Database

Information card for entry 1547657

Preview

Coordinates	1547657.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H14 Bi Br1.1 Cl3.9 N2
Calculated formula	C4 H14 Bi Br1.1 Cl3.9 N2
Title of publication	Mixed Bromine‒Chlorine Induced Great Dielectric and Second-Order Nonlinear Optical Properties Changes in Phase Transitions Compounds [H2mdap][BiBr5(1-x)Cl5x] (x = 0.00‒1.00)
Authors of publication	Wang, Ya; Shi, Chao; Han, Xiang-Bin
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2017
Journal volume	121
Journal issue	41
Pages of publication	23039
a	18.209 ± 0.004 Å
b	9.975 ± 0.002 Å
c	7.5491 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	1371.2 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0571
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.104
Weighted residual factors for all reflections included in the refinement	0.1094
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
202763 (current)	2017-11-07	cif/ Updating files of 1547653, 1547654, 1547655, 1547656, 1547657, 1547658, 1547659, 1547660, 1547661, 1547662 Original log message: Adding full bibliography for 1547653--1547662.cif.	1547657.cif
201898	2017-10-11	cif/ Adding structures of 1547653, 1547654, 1547655, 1547656, 1547657, 1547658, 1547659, 1547660, 1547661, 1547662 via cif-deposit CGI script.	1547657.cif