Crystallography Open Database

Information card for entry 4029748

Preview

Coordinates	4029748.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21.5 H22 N4
Calculated formula	C21.5 H22 N4
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	5.7467 ± 0.0001 Å
b	13.8294 ± 0.0003 Å
c	22.1701 ± 0.0005 Å
α	90°
β	93.377 ± 0.001°
γ	90°
Cell volume	1758.87 ± 0.06 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	0.1201
Residual factor for significantly intense reflections	0.0694
Weighted residual factors for significantly intense reflections	0.1947
Weighted residual factors for all reflections included in the refinement	0.2269
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4029748.cif
120271	2014-07-14	cif/ Adding structures of 4029748 via cif-deposit CGI script.	4029748.cif