Crystallography Open Database

Information card for entry 7131935

7131934 << 7131935 >> 7131936

Preview

Coordinates	7131935.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H24 Br2 N2
Calculated formula	C34 H24 Br2 N2
SMILES	Brc1c2ccc(N(c3ccccc3)c3ccccc3)ccc2c(Br)c1N(c1ccccc1)c1ccccc1
Title of publication	Intense Absorption of Azulene Realized by Molecular Orbital Inversion
Authors of publication	Tsuchiya, Takahiro; Hamano, Tomohiro; Inoue, Masahiro; Nakamura, Tomoya; Wakamiya, Atsushi; Mazaki, Yasuhiro
Journal of publication	Chemical Communications
Year of publication	2023
a	17.1091 ± 0.0003 Å
b	9.5266 ± 0.0002 Å
c	17.0439 ± 0.0003 Å
α	90°
β	96.493 ± 0.002°
γ	90°
Cell volume	2760.19 ± 0.09 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
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	0.037
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.08
Weighted residual factors for all reflections included in the refinement	0.0843
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7131935.html