Crystallography Open Database

Information card for entry 1506308

Preview

Coordinates	1506308.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H50 Cl2 N12 O4
Calculated formula	C51 H49 Cl2 N12 O4
Title of publication	Synthesis of tetraazacalix[2]arene[2]triazines: tuning the cavity by the substituents on the bridging nitrogen atoms.
Authors of publication	Wang, Qi-Qiang; Wang, De-Xian; Ma, Hong-Wei; Wang, Mei-Xiang
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	26
Pages of publication	5967 - 5970
a	26.598 ± 0.005 Å
b	9.4281 ± 0.0019 Å
c	20.033 ± 0.004 Å
α	90°
β	110.21 ± 0.03°
γ	90°
Cell volume	4714.4 ± 1.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0791
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.1551
Weighted residual factors for all reflections included in the refinement	0.1714
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506308.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506308.cif
48176	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506308 via cif-deposit CGI script.	1506308.cif