Crystallography Open Database

Information card for entry 1571500

Preview

Coordinates	1571500.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4-(1<i>H</i>-2,3-Dihydronaphtho[1,8-<i>de</i>][1,3,2]diazaborinin-2-yl)-1-ethylpyridin-1-ium iodide monohydrate
Formula	C17 H19 B I N3 O
Calculated formula	C17 H19 B I N3 O
SMILES	[I-].O.[n+]1(ccc(cc1)B1Nc2cccc3cccc(N1)c23)CC
Title of publication	4-(1H-2,3-Dihydronaphtho[1,8-de][1,3,2]diazaborinin-2-yl)-1-ethylpyridin-1-ium iodide monohydrate
Authors of publication	Hashimoto, Shu; Miki, Shintaro; Okuno, Tsunehisa
Journal of publication	IUCrData
Year of publication	2024
Journal volume	9
Journal issue	4
Pages of publication	x240369
a	6.746 ± 0.002 Å
b	23.041 ± 0.007 Å
c	10.939 ± 0.003 Å
α	90°
β	97.616 ± 0.005°
γ	90°
Cell volume	1685.3 ± 0.9 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93.35 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	0.0318
Residual factor for significantly intense reflections	0.0264
Weighted residual factors for significantly intense reflections	0.0529
Weighted residual factors for all reflections included in the refinement	0.0555
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
300370 (current)	2025-07-05	Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	1571500.cif
291395	2024-04-27	cif/ Adding structures of 1571500 via cif-deposit CGI script.	1571500.cif