Crystallography Open Database

Information card for entry 1565986

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Structure parameters

Common name	Xylenediaminium bis(tetrafluoroborate) monohydrate
Formula	C8 H16 B2 F8 N2 O
Calculated formula	C8 H16 B2 F8 N2 O
SMILES	[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O.[NH3+]Cc1cc(ccc1)C[NH3+]
Title of publication	Structural characterization, dielectric properties, optical and theoretical DFT study of (C8H14N2)(BF4)2·H2O compound
Authors of publication	Haddaoui, Souhir; Ouerghi, Zeineb; Arfaoui, Youssef; Maris, Thierry; Kefi, Riadh
Journal of publication	Journal of the Iranian Chemical Society
Year of publication	2021
Journal volume	18
Journal issue	8
Pages of publication	2065 - 2077
a	5.4839 ± 0.0002 Å
b	10.9453 ± 0.0003 Å
c	23.076 ± 0.0006 Å
α	90°
β	95.105 ± 0.001°
γ	90°
Cell volume	1379.59 ± 0.07 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0475
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.117
Weighted residual factors for all reflections included in the refinement	0.1177
Goodness-of-fit parameter for all reflections included in the refinement	1.096
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
272063 (current)	2022-01-16	cif/ hkl/ Adding structures of 1565986 via cif-deposit CGI script.	1565986.cif 1565986.hkl