Crystallography Open Database

Information card for entry 4027920

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Structure parameters

Formula	C32 H36 O4
Calculated formula	C32 H36 O4
SMILES	[C@@]12(c3c([C@]4([C@@]2([C@@](c2c1cc(cc2)CO)(c1c4cc(cc1)CO)C)C)C)ccc(c3)CO)C.O=C(C)C.[C@]12(c3c([C@@]4([C@]2([C@](c2c1cc(cc2)CO)(c1c4cc(cc1)CO)C)C)C)ccc(c3)CO)C.O=C(C)C
Title of publication	C3-Symmetrical Tribenzotriquinacene Derivatives: Optical Resolution through Cryptophane Synthesis and Supramolecular Self-Assembly into Nanotubes
Authors of publication	Tao Wang; Yu-Fei Zhang; Qin-Qing Hou; Wen-Rong Xu; Xiao-Ping Cao; Hak-Fun Chow; Dietmar Kuck
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	1062 - 1069
a	8.739 ± 0.006 Å
b	11.766 ± 0.008 Å
c	13.973 ± 0.009 Å
α	92.198 ± 0.013°
β	99.782 ± 0.013°
γ	108.202 ± 0.012°
Cell volume	1338.6 ± 1.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.275
Residual factor for significantly intense reflections	0.1799
Weighted residual factors for significantly intense reflections	0.4812
Weighted residual factors for all reflections included in the refinement	0.5265
Goodness-of-fit parameter for all reflections included in the refinement	1.528
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027920.cif
178458	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/79.	4027920.cif
93967	2014-01-21	cif/ Adding structures of 4027920 via cif-deposit CGI script.	4027920.cif