Crystallography Open Database

Information card for entry 4504795

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Structure parameters

Formula	C44 H86 N2 O4
Calculated formula	C44 H86 N2 O4
Title of publication	Supramolecular Hydrogen Bond Isomerism in Organic Salts: A Transition from 0D to 1D
Authors of publication	Trivedi, Darshak R.; Dastidar, Parthasarathi
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	4
Pages of publication	1022
a	19.004 Å
b	8.358 Å
c	27.425 Å
α	90°
β	96.51°
γ	90°
Cell volume	4327.97 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0506
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1051
Weighted residual factors for all reflections included in the refinement	0.1115
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4504795.cif
179582	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/47.	4504795.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504795.cif
47539	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4504795 via cif-deposit CGI script.	4504795.cif