Crystallography Open Database

Information card for entry 4124342

Preview

Coordinates	4124342.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H18 B O4
Calculated formula	C28 H18 B O4
SMILES	B12(Oc3ccc4CC(=Cc5ccc(c3c45)O1)C)Oc1ccc3CC(=Cc4ccc(O2)c1c34)C
Title of publication	Band Structure Engineering by Substitutional Doping in Solid-State Solutions of [5-Me-PLY(O,O)]2B(1-x)Bex Radical Crystals.
Authors of publication	Bag, Pradip; Itkis, Mikhail E.; Stekovic, Dejan; Pal, Sushanta K.; Tham, Fook S.; Haddon, Robert C.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	31
Pages of publication	10000 - 10008
a	7.4193 ± 0.0005 Å
b	10.7808 ± 0.0008 Å
c	12.6115 ± 0.0009 Å
α	95.9478 ± 0.0011°
β	99.2334 ± 0.0011°
γ	99.8081 ± 0.0011°
Cell volume	972.19 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0804
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1372
Weighted residual factors for all reflections included in the refinement	0.1515
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
154244 (current)	2015-09-04	cif/ Adding structures of 4124342 via cif-deposit CGI script.	4124342.cif