Crystallography Open Database

Information card for entry 4115814

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Structure parameters

Formula	C16 H26 O4
Calculated formula	C16 H26 O4
SMILES	O=C(O)[C@@]12C[C@](OC32[C@@H](CCC[C@H]3C)C)(CCC1)CO.O=C(O)[C@]12C[C@@](OC32[C@H](CCC[C@@H]3C)C)(CCC1)CO
Title of publication	Tubular Hydrogen-Bonded Networks Sustained by Water Molecules
Authors of publication	Héctor Carrasco; Concepción Foces-Foces; Cirilo Pérez; Matías L. Rodríguez; Julio D. Martín
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	11970 - 11981
a	14.0518 ± 0.0003 Å
b	14.1426 ± 0.0002 Å
c	14.9534 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2971.67 ± 0.09 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0945
Residual factor for significantly intense reflections	0.0577
Weighted residual factors for significantly intense reflections	0.112
Weighted residual factors for all reflections included in the refinement	0.1278
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4115814.cif
178929	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/58.	4115814.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115814.cif
69542	2012-12-20	cif/ Adding structures of 4115814 via cif-deposit CGI script.	4115814.cif