Crystallography Open Database

Information card for entry 4124206

Preview

Coordinates	4124206.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H18 B0.6 Be0.4 O4
Calculated formula	C28 H18 B0.6 Be0.4 O4
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	7.476 ± 0.0004 Å
b	23.7689 ± 0.0014 Å
c	11.245 ± 0.0007 Å
α	90°
β	102.886 ± 0.001°
γ	90°
Cell volume	1947.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0565
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0779
Weighted residual factors for all reflections included in the refinement	0.0904
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	4124206.cif
154635	2015-09-06	cif/ Updating files of 4124204, 4124205, 4124206 Original log message: Adding full bibliography for 4124204--4124206.cif.	4124206.cif
152707	2015-08-04	cif/ Adding structures of 4124206 via cif-deposit CGI script.	4124206.cif