Crystallography Open Database

Information card for entry 4324379

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Structure parameters

Formula	C28 H22 N8
Calculated formula	C28 H22 N8
SMILES	c1(ccccn1)c1nn(Cc2cnc(cc2)c2ncc(Cn3ccc(c4ccccn4)n3)cc2)cc1
Title of publication	Self-Assembly of a Metallomacrocycle Templated by Iron(II)
Authors of publication	Feng Li; Jack K. Clegg; David Price; Cameron J. Kepert
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	726 - 728
a	5.6827 ± 0.0011 Å
b	17.03 ± 0.003 Å
c	12.229 ± 0.003 Å
α	90°
β	99.149 ± 0.007°
γ	90°
Cell volume	1168.4 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
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	0.0634
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1057
Weighted residual factors for all reflections included in the refinement	0.1161
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4324379.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4324379.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4324379.cif
41086	2012-03-09	../uploads/cif-deposit/cod/cif Adding structures of 4324379 via cif-deposit CGI script.	4324379.cif