Crystallography Open Database

Information card for entry 4108635

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Structure parameters

Formula	C32 H24 N6
Calculated formula	C32 H24 N6
SMILES	c1cnc(cc1)c1ccn(Cc2c3ccccc3c(Cn3ccc(c4ccccn4)n3)c3ccccc23)n1
Title of publication	Octanuclear Cubic Coordination Cages
Authors of publication	Ian S. Tidmarsh; Thomas B. Faust; Harry Adams; Lindsay P. Harding; Luca Russo; William Clegg; Michael D. Ward
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	15167 - 15175
a	10.7709 ± 0.0015 Å
b	11.1673 ± 0.0018 Å
c	19.954 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2400.1 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.0502
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0704
Weighted residual factors for all reflections included in the refinement	0.0779
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4108635.cif
178832	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 4/10/86.	4108635.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108635.cif
57000	2012-05-16	cif/ Adding structures of 4108635 via cif-deposit CGI script.	4108635.cif