Crystallography Open Database

Information card for entry 4029156

Preview

Coordinates	4029156.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 Cl F N12
Calculated formula	C20 H18 Cl F N12
SMILES	Clc1c2ncnc1N(C)c1ncnc(N(C)c3ncnc(N(C)c4ncnc(N2C)c4F)c3)c1
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	21.1267 ± 0.0013 Å
b	21.1267 ± 0.0013 Å
c	4.6047 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2055.3 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	76
Hermann-Mauguin space group symbol	P 41
Hall space group symbol	P 4w
Residual factor for all reflections	0.0994
Residual factor for significantly intense reflections	0.0882
Weighted residual factors for significantly intense reflections	0.1973
Weighted residual factors for all reflections included in the refinement	0.2045
Goodness-of-fit parameter for all reflections included in the refinement	1.119
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.	4029156.cif
106733	2014-03-15	cif/ Adding structures of 4029156 via cif-deposit CGI script.	4029156.cif