Crystallography Open Database

Information card for entry 7112198

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Coordinates	7112198.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	5,11,17,23-tetra-carboxy-25,26,27,28-tetradodecyloxycalix[4]arene
Formula	C105 H145 N5 O12
Calculated formula	C100 H140 N4 O12
Title of publication	Polymorphism control of an active pharmaceutical ingredient beneath calixarene-based Langmuir monolayers
Authors of publication	Ludovico G. Tulli; Negar Moridi; Wenjie Wang; Kaisa Helttunen; Markus Neuburger; David Vaknin; Wolfgang Meier; Patrick Shahgaldian
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	3938
a	12.0887 ± 0.0003 Å
b	12.9462 ± 0.0003 Å
c	32.3959 ± 0.0008 Å
α	96.255 ± 0.002°
β	94.2284 ± 0.0019°
γ	98.8577 ± 0.0019°
Cell volume	4958.6 ± 0.2 Å³
Cell temperature	120.01 ± 0.1 K
Ambient diffraction temperature	120.01 ± 0.1 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	0.1013
Residual factor for significantly intense reflections	0.0839
Weighted residual factors for significantly intense reflections	0.2611
Weighted residual factors for all reflections included in the refinement	0.278
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180235 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/21.	7112198.cif
126140	2014-11-01	cif/7/ (saulius@kolibris) Adding DOI prefixes to 64 COD entries.	7112198.cif
108114	2014-03-27	cif/ Adding structures of 7112198 via cif-deposit CGI script.	7112198.cif