Crystallography Open Database

Information card for entry 4501936

4501935 << 4501936 >> 4501937

Preview

Coordinates	4501936.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Complex between C-Methylresorcinarene and t-butanol
Formula	C50 H77 O12.5
Calculated formula	C50 H77 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	15.2339 ± 0.0008 Å
b	18.7155 ± 0.001 Å
c	18.5473 ± 0.001 Å
α	90°
β	98.166 ± 0.001°
γ	90°
Cell volume	5234.4 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.1093
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.1275
Weighted residual factors for all reflections included in the refinement	0.1516
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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.	4501936.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501936.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.	4501936.cif