Crystallography Open Database

Information card for entry 4320692

4320691 << 4320692 >> 4320693

Preview

Coordinates	4320692.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H71 Cl2 O4 Ti
Calculated formula	C60 H71 Cl2 O4 Ti
Title of publication	Shaping the Cavity of the Macrocyclic Ligand in Metallocalix[4]arenes: The Role of the Ligand Sphere
Authors of publication	Udo Radius
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	6637 - 6642
a	21.639 ± 0.004 Å
b	20.152 ± 0.004 Å
c	12.75 ± 0.003 Å
α	90°
β	95.68 ± 0.03°
γ	90°
Cell volume	5533 ± 2 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0653
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1604
Weighted residual factors for all reflections included in the refinement	0.1675
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
179309 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/06.	4320692.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4320692.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4320692.cif
17888	2011-04-11	../uploads/cif-deposit/cod/cif Adding structures of 4320692 via cif-deposit CGI script.	4320692.cif