Crystallography Open Database

Information card for entry 7248874

Preview

Coordinates	7248874.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	dabcoHBr0.95I0.05
Formula	C6 H13 Br0.95 I0.05 N2
Calculated formula	C6 H13 Br0.95 I0.05 N2
Title of publication	Effect of halide solid solution on the structure, phase transition behaviour and dielectric properties of dabcoH+ chains
Authors of publication	Ohishi, Yuki; Sambe, Kohei; Dekura, Shun; Akutagawa, Tomoyuki; Masuya-Suzuki, Atsuko; Tsunashima, Ryo
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	26
Pages of publication	3468 - 3474
a	6.6793 ± 0.0006 Å
b	6.6793 ± 0.0006 Å
c	5.3178 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	205.46 ± 0.03 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	187
Hermann-Mauguin space group symbol	P -6 m 2
Hall space group symbol	P -6 2
Residual factor for all reflections	0.0327
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0717
Weighted residual factors for all reflections included in the refinement	0.0723
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
292951 (current)	2024-07-05	cif/ Updating files of 7248867, 7248868, 7248869, 7248870, 7248871, 7248872, 7248873, 7248874, 7248875 Original log message: Adding full bibliography for 7248867--7248875.cif.	7248874.cif
292407	2024-06-15	cif/ Adding structures of 7248867, 7248868, 7248869, 7248870, 7248871, 7248872, 7248873, 7248874, 7248875 via cif-deposit CGI script.	7248874.cif