Crystallography Open Database

Information card for entry 4113118

Preview

Coordinates	4113118.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H48 B N2 O2
Calculated formula	C42 H48 B N2 O2
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	17.323 ± 0.003 Å
b	20.281 ± 0.005 Å
c	9.7394 ± 0.0017 Å
α	90°
β	93.74 ± 0.006°
γ	90°
Cell volume	3414.4 ± 1.2 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.1166
Residual factor for significantly intense reflections	0.0671
Weighted residual factors for significantly intense reflections	0.1777
Weighted residual factors for all reflections included in the refinement	0.2084
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	4113118.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113118.cif
65539	2012-09-05	cif/ Adding structures of 4113118 via cif-deposit CGI script.	4113118.cif