Crystallography Open Database

Information card for entry 4120394

4120393 << 4120394 >> 4120395

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Structure parameters

Formula	C44 H40 B2 Cl6
Calculated formula	C44 H40 B2 Cl6
SMILES	B1(c2c(B(c3c1ccc(c3)c1ccccc1)c1c(cc(cc1C)C)C)ccc(c2)c1ccccc1)c1c(cc(cc1C)C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	C-Functionalized, Air- and Water-Stable 9,10-Dihydro-9,10-diboraanthracenes: Efficient Blue to Red Emitting Luminophores
Authors of publication	Christian Reus; Sabine Weidlich; Michael Bolte; Hans-Wolfram Lerner; Matthias Wagner
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	12892 - 12907
a	9.5641 ± 0.0012 Å
b	9.7285 ± 0.0011 Å
c	13.4353 ± 0.0016 Å
α	105.904 ± 0.009°
β	93.977 ± 0.01°
γ	116.008 ± 0.009°
Cell volume	1054.2 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1191
Residual factor for significantly intense reflections	0.0791
Weighted residual factors for significantly intense reflections	0.207
Weighted residual factors for all reflections included in the refinement	0.229
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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