Crystallography Open Database

Information card for entry 7246805

Preview

Coordinates	7246805.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H11 B F4 N2 O2
Calculated formula	C8 H11 B F4 N2 O2
SMILES	[O-]C(=O)[C@@H]([NH3+])Cc1cc[nH+]cc1.[B](F)(F)(F)[F-]
Title of publication	New hybrid: [H-β-(4-pyridyl)-Ala-OH] tetrafluoroborate – crystal structure and strong piezoelectricity
Authors of publication	Wojtaś, Maciej; Bednarchuk, Tamara J.; Bdikin, Igor
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	25
Pages of publication	3609 - 3617
a	5.355 ± 0.003 Å
b	8.831 ± 0.003 Å
c	11.415 ± 0.004 Å
α	90°
β	90.79 ± 0.03°
γ	90°
Cell volume	539.8 ± 0.4 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0504
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.1118
Weighted residual factors for all reflections included in the refinement	0.1154
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
284920 (current)	2023-07-05	cif/ Updating files of 7246805 Original log message: Adding full bibliography for 7246805.cif.	7246805.cif
283834	2023-05-18	cif/ Adding structures of 7246805 via cif-deposit CGI script.	7246805.cif