Crystallography Open Database

Information card for entry 4029155

Preview

Coordinates	4029155.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 Cl4 N12
Calculated formula	C20 H16 Cl4 N12
SMILES	c1nc2N(c3c(Cl)c(ncn3)N(C)c3c(c(ncn3)N(C)c3c(c(ncn3)N(C)c(c2Cl)n1)Cl)Cl)C
Title of publication	Synthesis, Resolution, Structure, and Racemization of Inherently Chiral 1,3-Alternate Azacalix[4]pyrimidines: Quantification of Conformation Mobility.
Authors of publication	Li, Jiang-Tao; Wang, Li-Xia; Wang, De-Xian; Zhao, Liang; Wang, Mei-Xiang
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	5
Pages of publication	2178 - 2188
a	13.0408 ± 0.0018 Å
b	13.0408 ± 0.0018 Å
c	13.176 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2240.7 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	133
Hermann-Mauguin space group symbol	P 42/n b c :2
Hall space group symbol	-P 4ac 2b
Residual factor for all reflections	0.041
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0939
Weighted residual factors for all reflections included in the refinement	0.094
Goodness-of-fit parameter for all reflections included in the refinement	1.323
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
178470 (current)	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 4/02/91.	4029155.cif
106732	2014-03-15	cif/ Adding structures of 4029155 via cif-deposit CGI script.	4029155.cif