Crystallography Open Database

Information card for entry 7212518

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Structure parameters

Formula	C32 H48 O16
Calculated formula	C32 H48 O16
SMILES	O1[C@H]2[C@H](OC(=O)COC[C@H]3OCCC[C@H]3OC(=O)COC[C@H]3OCCC[C@H]3OC(=O)COC[C@H]3OCCC[C@H]3OC(=O)COC2)CCC1
Title of publication	Crystal structures of self-assembled nanotubes from flexible macrocycles by weak interactions
Authors of publication	Carrillo, Romen; López-Rodríguez, Matías; Martín, Víctor S.; Martín, Tomás
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	11
Pages of publication	3676
a	9.052 ± 0.002 Å
b	27.546 ± 0.006 Å
c	9.808 ± 0.003 Å
α	90°
β	115.28 ± 0.02°
γ	90°
Cell volume	2211.4 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1177
Residual factor for significantly intense reflections	0.0868
Weighted residual factors for significantly intense reflections	0.236
Weighted residual factors for all reflections included in the refinement	0.256
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7212518.cif
180456	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/25.	7212518.cif
93077	2014-01-12	cif/ Adding structures of 7212517, 7212518, 7212519, 7212520, 7212521, 7212522 via cif-deposit CGI script.	7212518.cif