Crystallography Open Database

Information card for entry 7052869

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Structure parameters

Formula	C13 H16 N2
Calculated formula	C13 H16 N2
SMILES	Nc1cccc2c1cc(cn2)CCCC
Title of publication	Tetraazaarenes by the ceramidonine approach
Authors of publication	Sarkar, Parantap; Jeon, Ie-Rang; Durola, Fabien; Bock, Harald
Journal of publication	New Journal of Chemistry
Year of publication	2012
Journal volume	36
Journal issue	3
Pages of publication	570
a	18.669 ± 0.005 Å
b	18.669 ± 0.005 Å
c	16.853 ± 0.005 Å
α	90 ± 0.005°
β	90 ± 0.005°
γ	120 ± 0.005°
Cell volume	5087 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0522
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1245
Weighted residual factors for all reflections included in the refinement	0.1388
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7052869.cif
180082	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/28.	7052869.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052869.cif
37724	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 7052868, 7052869 via cif-deposit CGI script.	7052869.cif