Crystallography Open Database

Information card for entry 4027040

Preview

Coordinates	4027040.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H60 N4
Calculated formula	C51 H60 N4
Title of publication	Ladder Oligo(m-aniline)s: Derivatives of Azaacenes with Cross-Conjugated π-Systems
Authors of publication	Andrzej Rajca; Przemysław J. Boratyński; Arnon Olankitwanit; Kouichi Shiraishi; Maren Pink; Suchada Rajca
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2107 - 2120
a	58.012 ± 0.006 Å
b	6.97 ± 0.0006 Å
c	10.0048 ± 0.0009 Å
α	90°
β	95.132 ± 0.003°
γ	90°
Cell volume	4029.2 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1696
Residual factor for significantly intense reflections	0.0786
Weighted residual factors for significantly intense reflections	0.1798
Weighted residual factors for all reflections included in the refinement	0.2202
Goodness-of-fit parameter for all reflections included in the refinement	0.892
Diffraction radiation wavelength	0.49595 Å
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178449 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/70.	4027040.cif
81108	2013-04-14	cif/ Adding structures of 4027040 via cif-deposit CGI script.	4027040.cif