Crystallography Open Database

Information card for entry 1512611

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Structure parameters

Formula	C16 H29 N5
Calculated formula	C16 H29 N5
SMILES	N1(CCCNCCNCCCNCC1)Cc1ncccc1
Title of publication	Investigation of metal cyclam complexes as potential catalysts for the production of dimethyl carbonate
Authors of publication	Constantine A. Stewart; Diane A. Dickie; Richard A. Kemp
Journal of publication	Inorganica Chimica Acta
Year of publication	2012
Journal volume	392
Pages of publication	268 - 276
a	8.3721 ± 0.0009 Å
b	8.5895 ± 0.001 Å
c	12.9308 ± 0.0013 Å
α	100.684 ± 0.007°
β	92.958 ± 0.007°
γ	113.635 ± 0.006°
Cell volume	828.88 ± 0.16 Å³
Cell temperature	228 ± 2 K
Ambient diffraction temperature	228 ± 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	0.1089
Residual factor for significantly intense reflections	0.0735
Weighted residual factors for significantly intense reflections	0.2311
Weighted residual factors for all reflections included in the refinement	0.2542
Goodness-of-fit parameter for all reflections included in the refinement	1.12
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1512611.cif
176729	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.	1512611.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512611.cif
89860	2013-11-14	cif/ Adding structures of 1512611 via cif-deposit CGI script.	1512611.cif