Crystallography Open Database

Information card for entry 4117608

Preview

Coordinates	4117608.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H55 Cl6.98 N6 O0.34
Calculated formula	C44 H53.66 Cl6.98 N6 O0.34
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	9.191 ± 0.0005 Å
b	9.997 ± 0.0006 Å
c	13.435 ± 0.0008 Å
α	78.043 ± 0.002°
β	76.403 ± 0.002°
γ	69.467 ± 0.002°
Cell volume	1113.02 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0714
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1187
Weighted residual factors for all reflections included in the refinement	0.1278
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4117608.cif
74729	2013-03-03	cif/ Adding structures of 4117608 via cif-deposit CGI script.	4117608.cif