Crystallography Open Database

Information card for entry 7224815

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Structure parameters

Formula	C52 H60 N4 O4
Calculated formula	C52 H60 N4 O4
Title of publication	Synthesis, structure and conformational mobility of tetra-substituted cyanomethoxy p-tert-butylcalix[4]arenes
Authors of publication	D'Alessio, Daniel; Krause-Heuer, Answen M; Skelton, Brian W.; Fraser, Benjamin Hugh; Massi, Massimiliano; Ogden, Mark Ian
Journal of publication	RSC Adv.
Year of publication	2016
a	14.6327 ± 0.0002 Å
b	16.7338 ± 0.0002 Å
c	37.5113 ± 0.0004 Å
α	90°
β	93.836 ± 0.001°
γ	90°
Cell volume	9164.46 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0774
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.141
Weighted residual factors for all reflections included in the refinement	0.1488
Goodness-of-fit parameter for all reflections included in the refinement	0.985
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7224815.cif
181508	2016-04-05	cif/ Adding structures of 7224815, 7224816, 7224817, 7224818, 7224819 via cif-deposit CGI script.	7224815.cif