Crystallography Open Database

Information card for entry 4113119

Preview

Coordinates	4113119.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H96 B2 N4 O4
Calculated formula	C84 H96 B2 N4 O4
Title of publication	Light-Mediated C-C σ-Bond Driven Crystallization of a Phenalenyl Radical Dimer
Authors of publication	Puhong Liao; Mikhail E. Itkis; Richard T. Oakley; Fook S. Tham; Robert C. Haddon
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	14297 - 14302
a	9.135 ± 0.0015 Å
b	12.826 ± 0.002 Å
c	15.925 ± 0.003 Å
α	103.674 ± 0.004°
β	98.411 ± 0.004°
γ	103.936 ± 0.004°
Cell volume	1718.3 ± 0.5 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0821
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1249
Weighted residual factors for all reflections included in the refinement	0.1468
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
178902 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/31.	4113119.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113119.cif
65540	2012-09-05	cif/ Adding structures of 4113119 via cif-deposit CGI script.	4113119.cif