Crystallography Open Database

Information card for entry 1501599

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Structure parameters

Formula	C109 H180 N24 O20
Calculated formula	C109 H180 N24 O20
Title of publication	Molecular Tectonics. Disruption of Self-Association in Melts Derived from Hydrogen-Bonded Solids
Authors of publication	Danielle Boils; Marie-Eve Perron; Francis Monchamp; Hugues Duval; Thierry Maris; James D. Wuest
Journal of publication	Macromolecules
Year of publication	2004
Journal volume	37
Pages of publication	7351 - 7357
a	11.8715 ± 0.0003 Å
b	11.8715 ± 0.0003 Å
c	40.004 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	5637.9 ± 0.3 Å³
Cell temperature	226 ± 2 K
Ambient diffraction temperature	226 ± 2 K
Number of distinct elements	4
Space group number	82
Hermann-Mauguin space group symbol	I -4
Hall space group symbol	I -4
Residual factor for all reflections	0.0876
Residual factor for significantly intense reflections	0.0868
Weighted residual factors for significantly intense reflections	0.2183
Weighted residual factors for all reflections included in the refinement	0.2195
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1501599.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1501599.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1501599.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501599.cif
26821	2011-09-26	../uploads/cif-deposit/cod/cif Adding structures of 1501599 via cif-deposit CGI script.	1501599.cif