Crystallography Open Database

Information card for entry 4123353

Preview

Coordinates	4123353.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C120 H156 Cl N4 O12 P5
Calculated formula	C120 H156 Cl N4 O12 P5
Title of publication	Tetra-phosphonate Calix[4]pyrrole Cavitands as Multitopic Receptors for the Recognition of Ion Pairs.
Authors of publication	Ciardi, Moira; Galán, Albano; Ballester, Pablo
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	5
Pages of publication	2047 - 2055
a	22.2729 ± 0.0008 Å
b	22.2729 ± 0.0008 Å
c	22.2145 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	11020.2 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	130
Hermann-Mauguin space group symbol	P 4/n c c :2
Hall space group symbol	-P 4a 2ac
Residual factor for all reflections	0.2485
Residual factor for significantly intense reflections	0.2212
Weighted residual factors for significantly intense reflections	0.5535
Weighted residual factors for all reflections included in the refinement	0.5606
Goodness-of-fit parameter for all reflections included in the refinement	4.141
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
179035 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/33.	4123353.cif
132902	2015-03-04	cif/ Updating files of 4123353, 4123354 Original log message: Adding full bibliography for 4123353--4123354.cif.	4123353.cif
130568	2015-02-04	cif/ Adding structures of 4123353 via cif-deposit CGI script.	4123353.cif