Crystallography Open Database

Information card for entry 4110713

Preview

Coordinates	4110713.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Hexakis(N-3,6-di-n-butoxylcarbazolyl)benzene, acetonitrile solvate
Formula	C134 H147 N10 O12
Calculated formula	C134 H147 N10 O12
Title of publication	Very Fast Electron Migrations within p-Doped Aromatic Cofacial Arrays Leading to Three-Dimensional (Toroidal) π-Delocalization
Authors of publication	Sergiy V. Rosokha; Ivan S. Neretin; Duoli Sun; Jay K. Kochi
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	9394 - 9407
a	39.292 ± 0.002 Å
b	16.3439 ± 0.0009 Å
c	40.408 ± 0.002 Å
α	90°
β	111.055 ± 0.002°
γ	90°
Cell volume	24217 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.1523
Residual factor for significantly intense reflections	0.0626
Weighted residual factors for significantly intense reflections	0.1545
Weighted residual factors for all reflections included in the refinement	0.1768
Goodness-of-fit parameter for all reflections included in the refinement	0.897
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
178878 (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 4/11/07.	4110713.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110713.cif
59534	2012-06-12	cif/ Adding structures of 4110713 via cif-deposit CGI script.	4110713.cif