Crystallography Open Database

Information card for entry 1557568

Preview

Coordinates	1557568.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H37 B Cl2 F2 N3 O0.5
Calculated formula	C46 H37 B Cl2 F2 N3 O0.5
SMILES	Cc1cc(c2C(=c3c(cc(C)[n]3[B](n12)(F)F)C)c1c2ccccc2c(c2ccccc12)c1ccc2c(c1)c1ccccc1n2c1ccccc1)C.C(Cl)Cl.O
Title of publication	Color-Tunable Delayed Fluorescence and Efficient Spin–Orbit Charge Transfer Intersystem Crossing in Compact Carbazole-Anthracene-Bodipy Triads Employing the Sequential Electron Transfer Approach
Authors of publication	Mahmood, Zafar; Taddei, Maria; Rehmat, Noreen; Bussotti, Laura; Doria, Sandra; Guan, Qinglin; Ji, Shaomin; Zhao, Jianzhang; Di Donato, Mariangela; Huo, Yanping; Xing, Yong Heng
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2020
a	14.2619 ± 0.0008 Å
b	14.8156 ± 0.0008 Å
c	18.7795 ± 0.001 Å
α	84.988 ± 0.001°
β	86.27 ± 0.001°
γ	80.923 ± 0.001°
Cell volume	3898.1 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1995
Residual factor for significantly intense reflections	0.1185
Weighted residual factors for significantly intense reflections	0.3481
Weighted residual factors for all reflections included in the refinement	0.3961
Goodness-of-fit parameter for all reflections included in the refinement	1.289
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
274567 (current)	2022-04-19	cif/1: Fixing some Z values and formulae	1557568.cif
249243	2020-03-11	cif/ Adding structures of 1557568 via cif-deposit CGI script.	1557568.cif