Crystallography Open Database

Information card for entry 7112160

Preview

Coordinates	7112160.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H72 N8 O2
Calculated formula	C70 H69 N7 O2
Title of publication	Synthesis and anion binding studies of o-phenylenevinylene-bridged tetrapyrrolic macrocycle as an expanded analogue of calix[4]pyrrole
Authors of publication	Sudip Kumar Ghosh; Masatoshi Ishida; Jiazhu Li; Won-Young Cha; Vincent M. Lynch; Dongho Kim; Jonathan L. Sessler
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	3753
a	16.3594 ± 0.0012 Å
b	16.2083 ± 0.0013 Å
c	24.658 ± 0.002 Å
α	90°
β	90.182 ± 0.004°
γ	90°
Cell volume	6538.2 ± 0.9 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1582
Residual factor for significantly intense reflections	0.1225
Weighted residual factors for significantly intense reflections	0.3419
Weighted residual factors for all reflections included in the refinement	0.3655
Goodness-of-fit parameter for all reflections included in the refinement	1.69
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180235 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/21.	7112160.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7112160.cif
107451	2014-03-19	cif/ Adding structures of 7112160 via cif-deposit CGI script.	7112160.cif