Crystallography Open Database

Information card for entry 1517415

Preview

Coordinates	1517415.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H26 N6
Calculated formula	C24 H26 N6
SMILES	n1c2cccc1C=N[C@H]1[C@H](N=Cc3nc(ccc3)C=N[C@H]3CCC[C@@H]3N=C2)CCC1
Title of publication	Expansion of a 2 + 2 Macrocycle into a 6 + 6 Macrocycle: Template Effect of Cadmium(II).
Authors of publication	Gregoliński, Janusz; Slepokura, Katarzyna; Paćkowski, Tomasz; Lisowski, Jerzy
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	17
Pages of publication	4372
a	7.468 ± 0.004 Å
b	7.906 ± 0.003 Å
c	8.99 ± 0.004 Å
α	94.02 ± 0.04°
β	100.02 ± 0.04°
γ	104.01 ± 0.04°
Cell volume	503.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0721
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0862
Weighted residual factors for all reflections included in the refinement	0.0929
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517415.cif
123129	2014-09-06	cif/ Updating files of 1517415, 1517416, 1517417, 1517418 Original log message: Adding full bibliography for 1517415--1517418.cif.	1517415.cif
122419	2014-08-22	cif/ Adding structures of 1517415, 1517416, 1517417, 1517418 via cif-deposit CGI script.	1517415.cif