Crystallography Open Database

Information card for entry 7053246

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Coordinates	7053246.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	5,11,17,23-tetra-(tert-butyl)calix(4)arene 25,26- (dihydroxy)(27,28-(2,6-di-tert-butyl-4-methyl- phenyl))monophosphite,monohydrate
Chemical name	5,11,17,23-tetra-(tert-butyl)calix[4]arene 25,26-(dihydroxy){27,28-(2,6-di-tert-butyl- 4-methyl-phenyl)}monophosphite,monohydrate
Formula	C59 H79 O6 P
Calculated formula	C59 H76 O5.94 P
Title of publication	NMR and X-ray crystallographic studies of unsymmetrical 25,26;27,28-dibridged para-tert-butyl calix[4]arene bisphosphites with a large “through-space” P‒P coupling
Authors of publication	Maji, Pathik; Krishnamurthy, Setharampattu S.; Nethaji, Munirathinam
Journal of publication	New Journal of Chemistry
Year of publication	2010
Journal volume	34
Journal issue	7
Pages of publication	1478
a	14.929 ± 0.003 Å
b	21.378 ± 0.003 Å
c	18.173 ± 0.002 Å
α	90°
β	108.889 ± 0.011°
γ	90°
Cell volume	5487.6 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	12
Hermann-Mauguin space group symbol	I 1 2/m 1
Hall space group symbol	-I 2y
Residual factor for all reflections	0.1373
Residual factor for significantly intense reflections	0.1067
Weighted residual factors for significantly intense reflections	0.3228
Weighted residual factors for all reflections included in the refinement	0.3451
Goodness-of-fit parameter for all reflections included in the refinement	1.306
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
180086 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/32.	7053246.cif
92025	2014-01-12	cif/ Adding structures of 7053246, 7053247, 7053248 via cif-deposit CGI script.	7053246.cif