Crystallography Open Database

Information card for entry 4104546

Preview

Coordinates	4104546.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11.75 H7.75 Ag0.25 B0.25 F1.25 N2 O2
Calculated formula	C11.75 H7.75 Ag0.25 B0.25 F1.25 N2 O2
Title of publication	Coordination-Driven Self-Assembly of a Discrete Molecular Cage and an Infinite Chain of Coordination Cages Based on ortho-Linked Oxacalix[2]benzene[2]pyrazine and Oxacalix[2]arene[2]pyrazine
Authors of publication	Ming-Liang Ma; Xiao-Yan Li; Ke Wen
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	8338 - 8339
a	12.6692 ± 0.0003 Å
b	21.3336 ± 0.0005 Å
c	7.9208 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2140.83 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	59
Hermann-Mauguin space group symbol	P m m n :2
Hall space group symbol	-P 2ab 2a
Residual factor for all reflections	0.0446
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.112
Weighted residual factors for all reflections included in the refinement	0.116
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
178791 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/45.	4104546.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104546.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104546.cif
29571	2011-11-04	../uploads/cif-deposit/cod/cif Adding structures of 4104546 via cif-deposit CGI script.	4104546.cif