Crystallography Open Database

Information card for entry 4029901

Preview

Coordinates	4029901.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H64 O4.5
Calculated formula	C50 H64 O4.5
Title of publication	Incorporation of Three or Two Distal Double Bonds at the Methylene Bridges of the Calix[4]arene Scaffold.
Authors of publication	Shalev, Ori; Biali, Silvio E.
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	18
Pages of publication	8584 - 8591
a	12.479 ± 0.001 Å
b	13.945 ± 0.001 Å
c	14.645 ± 0.001 Å
α	90°
β	113.72 ± 0.001°
γ	90°
Cell volume	2333.2 ± 0.3 Å³
Cell temperature	295 ± 1 K
Ambient diffraction temperature	295 ± 1 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0973
Residual factor for significantly intense reflections	0.0775
Weighted residual factors for significantly intense reflections	0.1954
Weighted residual factors for all reflections included in the refinement	0.2089
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
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.	4029901.cif
124790	2014-10-06	cif/ Updating files of 4029900, 4029901, 4029902 Original log message: Adding full bibliography for 4029900--4029902.cif.	4029901.cif
122679	2014-08-31	cif/ Adding structures of 4029901 via cif-deposit CGI script.	4029901.cif