Crystallography Open Database

Information card for entry 4318843

Preview

Coordinates	4318843.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Br4-nBu4Clx, 4
Formula	C44 H52 Br4 O4
Calculated formula	C44 H52 Br4 O4
Title of publication	Synthesis and Characterization of Diametrically Substituted Tetra-O-n-butylcalix[4]arene Ligands and Their Chelated Complexes of Titanium, Molybdenum, and Palladium
Authors of publication	Daniel R. Evans; Mingsheng Huang; James C. Fettinger; Tracie L. Williams
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	5986 - 6000
a	12.2828 ± 0.0012 Å
b	19.0305 ± 0.0018 Å
c	19.1949 ± 0.0018 Å
α	102.216 ± 0.002°
β	91.643 ± 0.002°
γ	93.967 ± 0.002°
Cell volume	4370.3 ± 0.7 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0697
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.096
Weighted residual factors for all reflections included in the refinement	0.1104
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
179268 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/88.	4318843.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318843.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318843.cif
15570	2011-03-16	../uploads/cif-deposit/cod/cif Adding structures of 4318843 via cif-deposit CGI script.	4318843.cif