Crystallography Open Database

Information card for entry 4123354

Preview

Coordinates	4123354.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C120 H150 N6 O12 P4
Calculated formula	C120 H150 N6 O12 P4
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	29.1112 ± 0.0013 Å
b	22.9424 ± 0.001 Å
c	32.0414 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	21399.8 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1404
Residual factor for significantly intense reflections	0.0992
Weighted residual factors for significantly intense reflections	0.2579
Weighted residual factors for all reflections included in the refinement	0.2917
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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.	4123354.cif
132902	2015-03-04	cif/ Updating files of 4123353, 4123354 Original log message: Adding full bibliography for 4123353--4123354.cif.	4123354.cif
130570	2015-02-04	cif/ Adding structures of 4123354 via cif-deposit CGI script.	4123354.cif