Crystallography Open Database

Information card for entry 4124205

Preview

Coordinates	4124205.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(c1c34)O2)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	7.4171 ± 0.0006 Å
b	10.7795 ± 0.0009 Å
c	12.6104 ± 0.001 Å
α	95.9 ± 0.001°
β	99.202 ± 0.001°
γ	99.786 ± 0.001°
Cell volume	971.98 ± 0.14 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	0.0736
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1317
Weighted residual factors for all reflections included in the refinement	0.1438
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
154635 (current)	2015-09-06	cif/ Updating files of 4124204, 4124205, 4124206 Original log message: Adding full bibliography for 4124204--4124206.cif.	4124205.cif
152706	2015-08-04	cif/ Adding structures of 4124205 via cif-deposit CGI script.	4124205.cif