Crystallography Open Database

Information card for entry 7225336

Preview

Coordinates	7225336.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H82 B10 N2
Calculated formula	C86 H82 B10 N2
SMILES	[BH]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%14%15%16[BH]%171([BH]1%18%14[BH]58([BH]9%11%151)[BH]26%17%18)[C]4%13%16([C]37%10%12c1ccc(cc1)C#Cc1ccc(cc1)C#Cc1ccc(n2c3ccc(cc3c3cc(ccc23)C(C)(C)C)C(C)(C)C)cc1)c1ccc(cc1)C#Cc1ccc(cc1)C#Cc1ccc(n2c3ccc(cc3c3cc(ccc23)C(C)(C)C)C(C)(C)C)cc1
Title of publication	Blue-shifted emission and enhanced quantum efficiency viaπ-bridge elongation in carbazole-carborane dyads.
Authors of publication	Wang, Zhaojin; Jiang, Peng; Wang, Tianyu; Moxey, Graeme J.; Cifuentes, Marie P.; Zhang, Chi; Humphrey, Mark G.
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2016
Journal volume	18
Journal issue	23
Pages of publication	15719 - 15726
a	20.1102 ± 0.0008 Å
b	26.5248 ± 0.0007 Å
c	21.3634 ± 0.0005 Å
α	90°
β	93.228 ± 0.003°
γ	90°
Cell volume	11377.6 ± 0.6 Å³
Cell temperature	150.01 ± 0.1 K
Ambient diffraction temperature	150.01 ± 0.1 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	0.09
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for significantly intense reflections	0.1817
Weighted residual factors for all reflections included in the refinement	0.2023
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
183795 (current)	2016-06-18	cif/ Updating files of 7225336 Original log message: Adding full bibliography for 7225336.cif.	7225336.cif
183079	2016-05-22	cif/ Adding structures of 7225336 via cif-deposit CGI script.	7225336.cif