Crystallography Open Database

Information card for entry 1572024

1572023 << 1572024 >> 1572025

Preview

Coordinates	1572024.cif
Original IUCr paper	HTML

Structure parameters

Common name	3-(Pyridin-4-yl)-2,4-diaza-3-boratricyclo[7.3.1.0^5,13^]trideca-1(13),5,7,9,11-pentaene
Chemical name	2-(Pyridin-4-yl)-2,3-dihydro-1<i>H</i>-naphtho[1,8-<i>de</i>][1,3,2]diazaborinine
Formula	C15 H12 B N3
Calculated formula	C15 H12 B N3
Title of publication	2-(Pyridin-4-yl)-2,3-dihydro-1H-naphtho[1,8-de][1,3,2]diazaborinine
Authors of publication	Yamamoto, Ryo; Hashimoto, Shu; Okuno, Tsunehisa
Journal of publication	IUCrData
Year of publication	2024
Journal volume	9
Journal issue	6
a	21.5659 ± 0.0003 Å
b	21.5659 ± 0.0003 Å
c	5.0863 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	2365.58 ± 0.07 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	82
Hermann-Mauguin space group symbol	I -4
Hall space group symbol	I -4
Residual factor for all reflections	0.0341
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0803
Weighted residual factors for all reflections included in the refinement	0.0825
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation probe	x-ray
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
292682 (current)	2024-07-02	cif/ Adding structures of 1572024 via cif-deposit CGI script.	1572024.cif