Crystallography Open Database

Information card for entry 7111625

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Structure parameters

Formula	C56 H32 N4 O4
Calculated formula	C56 H32 N4 O4
Title of publication	Triptycene-derived oxacalixarene with expanded cavity: synthesis, structure and its complexation with fullerenes C60 and C70
Authors of publication	Hu, Shu-Zhen; Chen, Chuan-Feng
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	23
Pages of publication	4199 - 4201
a	16.802 ± 0.003 Å
b	18.474 ± 0.004 Å
c	18.656 ± 0.004 Å
α	90.79 ± 0.03°
β	105.31 ± 0.03°
γ	107.4 ± 0.03°
Cell volume	5303 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.145
Residual factor for significantly intense reflections	0.1101
Weighted residual factors for significantly intense reflections	0.3047
Weighted residual factors for all reflections included in the refinement	0.3191
Goodness-of-fit parameter for all reflections included in the refinement	1.582
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7111625.cif
180230	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 7/11/16.	7111625.cif
96708	2014-01-29	cif/ Adding structures of 7111625 via cif-deposit CGI script.	7111625.cif