Crystallography Open Database

Information card for entry 4029779

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Structure parameters

Formula	C21 H24 N4
Calculated formula	C21 H24 N4
SMILES	n1(c(nc(c1C)C)C)/C(=N\c1ccc(cc1)C)Nc1ccc(cc1)C
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	9.8002 ± 0.0001 Å
b	7.2445 ± 0.0001 Å
c	26.1183 ± 0.0004 Å
α	90°
β	94.6725 ± 0.0006°
γ	90°
Cell volume	1848.17 ± 0.04 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0729
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1194
Weighted residual factors for all reflections included in the refinement	0.1342
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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.	4029779.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.	4029779.cif
120299	2014-07-14	cif/ Adding structures of 4029779 via cif-deposit CGI script.	4029779.cif