Crystallography Open Database

Information card for entry 4124204

Preview

Coordinates	4124204.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H18 Be O4
Calculated formula	C28 H18 Be O4
SMILES	[Be]12(Oc3ccc4cc(cc5ccc(=[O]1)c3c45)C)Oc1ccc3cc(Cc4ccc(c1c34)=[O]2)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	7.5857 ± 0.0003 Å
b	23.3505 ± 0.0008 Å
c	11.7938 ± 0.0004 Å
α	90°
β	107.153 ± 0.001°
γ	90°
Cell volume	1996.12 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0474
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.103
Weighted residual factors for all reflections included in the refinement	0.1081
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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.	4124204.cif
152705	2015-08-04	cif/ Adding structures of 4124204 via cif-deposit CGI script.	4124204.cif