Crystallography Open Database

Information card for entry 4117604

Preview

Coordinates	4117604.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H41 N6
Calculated formula	C35 H34 N6
SMILES	[nH]1c2c(c(c1c1nc(ccc1)c1[nH]c(c(c1CC)CC)c1nc(ccc1)c1[nH]c(cc1)c1nc2ccc1)CC)CC
Title of publication	Cyclo[m]pyridine[n]pyrroles: Hybrid Macrocycles That Display Expanded π-Conjugation upon Protonation
Authors of publication	Zhan Zhang; Jong Min Lim; Masatoshi Ishida; Vladimir V. Roznyatovskiy; Vincent M. Lynch; Han-Yuan Gong; Xiaoping Yang; Dongho Kim; Jonathan L. Sessler
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	4076 - 4079
a	33.226 ± 0.003 Å
b	33.226 ± 0.003 Å
c	5.1868 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	5726.1 ± 1.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	3
Space group number	82
Hermann-Mauguin space group symbol	I -4
Hall space group symbol	I -4
Residual factor for all reflections	0.0533
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1177
Weighted residual factors for all reflections included in the refinement	0.1229
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178947 (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 4/11/76.	4117604.cif
74725	2013-03-03	cif/ Adding structures of 4117604 via cif-deposit CGI script.	4117604.cif