Crystallography Open Database

Information card for entry 2312135

Preview

Coordinates	2312135.cif
Original IUCr paper	HTML

Structure parameters

Common name	3-(Dihydroxyboryl)anilinium bisulfate monohydrate
Chemical name	3-(Dihydroxyboryl)anilinium hydrogen sulfate monohydrate
Formula	C6 H12 B N O7 S
Calculated formula	C6 H12 B N O7 S
Title of publication	Boron-π interactions in two 3-(dihydroxyboryl)anilinium salts analyzed by crystallographic studies and supported by the noncovalent interactions (NCI) index theoretical approach.
Authors of publication	Rivera-Segura, Jacobo; Barba, Victor; Hernandez-Ahuactzi, Iran F; Tlahuext, Hugo
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2023
Journal volume	79
Journal issue	7
Pages of publication	269 - 276
a	14.1807 ± 0.0006 Å
b	7.4675 ± 0.0003 Å
c	20.0702 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2125.32 ± 0.15 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0536
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.1343
Weighted residual factors for all reflections included in the refinement	0.1379
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
284685 (current)	2023-06-29	cif/ hkl/ Adding structures of 2312135, 2312136 via cif-deposit CGI script.	2312135.cif