Crystallography Open Database

Information card for entry 4109481

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Structure parameters

Formula	C84 H88 B2 N4 O4
Calculated formula	C84 H88 B2 N4 O4
Title of publication	Phenalenyl-Based Neutral Radical Molecular Conductors: Substituent Effects on Solid-State Structures and Properties
Authors of publication	Sushanta K. Pal; Mikhail E. Itkis; Fook S. Tham; Robert W. Reed; Richard T. Oakley; Bruno Donnadieu; Robert C. Haddon
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	7163 - 7174
a	17.7417 ± 0.0006 Å
b	14.1192 ± 0.0005 Å
c	25.9092 ± 0.0009 Å
α	90°
β	99.119 ± 0.001°
γ	90°
Cell volume	6408.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.074
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1264
Weighted residual factors for all reflections included in the refinement	0.1413
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4109481.cif
178840	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/94.	4109481.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109481.cif
58255	2012-05-25	cif/ Adding structures of 4109481 via cif-deposit CGI script.	4109481.cif