Crystallography Open Database

Information card for entry 4088547

Preview

Coordinates	4088547.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H36 B20 Br2
Calculated formula	C28 H36 B20 Br2
SMILES	[BH]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]452[BH]21%11[BH]18%10[C]69(c6ccc(cc6)Br)[BH]521[C]734c1ccc(cc1)c1ccc([C]234[BH]567[BH]89%10[BH]%11%125[BH]5%138[BH]8%149[BH]26%10[BH]238[BH]35%14[BH]5%11%13[C]7%12(c6ccc(Br)cc6)[BH]4235)cc1
Title of publication	Novel Dimeric o-Carboranyl Triarylborane: Intriguing Ratiometric Color-Tunable Sensor via Aggregation-Induced Emission by Fluoride Anions
Authors of publication	Choi, Byung Hoon; Lee, Ji Hye; Hwang, Hyonseok; Lee, Kang Mun; Park, Myung Hwan
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	11
Pages of publication	1771
a	21.3146 ± 0.0016 Å
b	14.7729 ± 0.0011 Å
c	11.4903 ± 0.0009 Å
α	90°
β	96.186 ± 0.005°
γ	90°
Cell volume	3597 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0811
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.098
Weighted residual factors for all reflections included in the refinement	0.1152
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
237660 (current)	2019-11-24	cif/ Adding structures of 4088547 via cif-deposit CGI script.	4088547.cif