Crystallography Open Database

Information card for entry 4102787

Preview

Coordinates	4102787.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H62 N8 O8
Calculated formula	C62 H62 N8 O8
SMILES	c12cccc(c1)C(=O)NCc1ccc(CNC(=O)c3cccc(c3)C(=O)NCc3ccc(CNC2=O)cc3)cc1.N(CC(c1ccccc1)c1ccccc1)C(=O)NNC(=O)NCC(c1ccccc1)c1ccccc1.O.O
Title of publication	Azodicarboxamides as Template Binding Motifs for the Building of Hydrogen-Bonded Molecular Shuttles
Authors of publication	José Berná; Mateo Alajarín; Raúl-Angel Orenes
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	10741 - 10747
a	10.8603 ± 0.0004 Å
b	18.963 ± 0.0007 Å
c	25.9552 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	5345.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1068
Residual factor for significantly intense reflections	0.0871
Weighted residual factors for significantly intense reflections	0.1583
Weighted residual factors for all reflections included in the refinement	0.1659
Goodness-of-fit parameter for all reflections included in the refinement	1.239
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
178773 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/27.	4102787.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102787.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102787.cif
25706	2011-09-14	../uploads/cif-deposit/cod/cif Adding structures of 4102787 via cif-deposit CGI script.	4102787.cif