Crystallography Open Database

Information card for entry 7224817

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Structure parameters

Formula	C62 H86 N4 O7
Calculated formula	C62 H86 N4 O7
SMILES	c1(OCC(=O)N(CC)CC)c2cc(C(C)(C)C)cc1Cc1c(OCC#N)c(cc(c1)C(C)(C)C)Cc1c(OCC(=O)N(CC)CC)c(cc(c1)C(C)(C)C)Cc1c(OCC#N)c(cc(c1)C(C)(C)C)C2.OCC
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	11.3151 ± 0.0008 Å
b	15.0871 ± 0.0007 Å
c	17.755 ± 0.0012 Å
α	86.04 ± 0.005°
β	80.157 ± 0.006°
γ	76.643 ± 0.005°
Cell volume	2904.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.104
Residual factor for significantly intense reflections	0.0638
Weighted residual factors for significantly intense reflections	0.1408
Weighted residual factors for all reflections included in the refinement	0.1626
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
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.	7224817.cif
181508	2016-04-05	cif/ Adding structures of 7224815, 7224816, 7224817, 7224818, 7224819 via cif-deposit CGI script.	7224817.cif