Crystallography Open Database

Information card for entry 4501940

4501939 << 4501940 >> 4501941

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Coordinates	4501940.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	C-Hexylresorcinarene complex with t-butanol
Formula	C70 H117 O12.5
Calculated formula	C70 H117 O12.5
Title of publication	Serendipity in the Crystallization of a Series of C-Alkylcalix[4]resorcinarenes from Alcoholic Solvents
Authors of publication	Momose, Aaron Alexander; Bosch, Eric
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	9
Pages of publication	4043
a	15.1627 ± 0.0018 Å
b	15.7027 ± 0.0018 Å
c	17.246 ± 0.002 Å
α	111.205 ± 0.002°
β	100.202 ± 0.002°
γ	102.036 ± 0.002°
Cell volume	3597.5 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1301
Residual factor for significantly intense reflections	0.0649
Weighted residual factors for significantly intense reflections	0.1514
Weighted residual factors for all reflections included in the refinement	0.1825
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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.	4501940.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501940.cif
36171	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4501936, 4501937, 4501938, 4501939, 4501940, 4501941, 4501942, 4501943, 4501944, 4501945 via cif-deposit CGI script.	4501940.cif