Crystallography Open Database

Information card for entry 4029786

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Structure parameters

Formula	C19 H32 N4
Calculated formula	C19 H32 N4
SMILES	n1(c(nc(c1C)C)C)/C(=N\C1CCCCC1)NC1CCCCC1
Title of publication	Inversion symmetry and local vs. dispersive interactions in the nucleation of hydrogen bonded cyclic n-mer and tape of imidazolecarboxamidines.
Authors of publication	Long, Sihui; Muthusamy, Venkatraj; Willis, Peter G.; Parkin, Sean; Cammers, Arthur
Journal of publication	Beilstein journal of organic chemistry
Year of publication	2008
Journal volume	4
Pages of publication	23
a	11.5364 ± 0.0002 Å
b	10.5199 ± 0.0002 Å
c	31.4132 ± 0.0006 Å
α	90°
β	97.9299 ± 0.0007°
γ	90°
Cell volume	3775.91 ± 0.12 Å³
Cell temperature	150 ± 0.2 K
Ambient diffraction temperature	150 ± 0.2 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	0.1119
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1281
Weighted residual factors for all reflections included in the refinement	0.1549
Goodness-of-fit parameter for all reflections included in the refinement	0.988
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4029786.cif
178476	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/97.	4029786.cif
120306	2014-07-14	cif/ Adding structures of 4029786 via cif-deposit CGI script.	4029786.cif