Crystallography Open Database

Information card for entry 4309594

Preview

Coordinates	4309594.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39.5 H35 Cl3 Cu2 N8
Calculated formula	C39.5 H35 Cl3 Cu2 N8
Title of publication	Calix[4]pyrrole Schiff Base Macrocycles: Novel Binucleating Ligands for Cu(I) and Cu(II)
Authors of publication	Jacqueline M. Veauthier; Elisa Tomat; Vincent M. Lynch; Jonathan L. Sessler; Utkir Mirsaidov; John T. Markert
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	6736 - 6743
a	14.7258 ± 0.0002 Å
b	20.327 ± 0.0002 Å
c	25.0991 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	7512.95 ± 0.15 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.1135
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.1125
Weighted residual factors for all reflections included in the refinement	0.1337
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4309594.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309594.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309594.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4309594.cif