Crystallography Open Database

Information card for entry 4088546

Preview

Coordinates	4088546.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H84 B22 Cl4
Calculated formula	C66 H84 B22 Cl4
SMILES	[B](c1ccc([C]234[BH]567[BH]892[BH]2%106[BH]6%115[BH]5%122[BH]28%10[BH]8%10%12[BH]%1265[C]8(c5ccc(cc5)c5ccc([C]68%13[BH]%14%15%16[BH]%17%18%19[BH]%20%21%22[BH]%23%24%25[BH]%26%17%20[BH]%17%14%18[BH]%14%23%26[BH]6%15%17[BH]8%25%14[C]%21%24(c6ccc([B](c8c(cc(cc8C)C)C)c8c(cc(cc8C)C)C)cc6)[BH]%13%16%19%22)cc5)([BH]392%10)[BH]47%11%12)cc1)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.ClCCl.ClCCl
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	14.5822 ± 0.0015 Å
b	13.5478 ± 0.0014 Å
c	38.859 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	7676.9 ± 1.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1513
Residual factor for significantly intense reflections	0.0948
Weighted residual factors for significantly intense reflections	0.2527
Weighted residual factors for all reflections included in the refinement	0.2698
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
237658 (current)	2019-11-24	cif/ Adding structures of 4088546 via cif-deposit CGI script.	4088546.cif