Crystallography Open Database

Information card for entry 4504792

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Structure parameters

Formula	C51 H99 N3 O6
Calculated formula	C51 H99 N3 O6
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	23.767 ± 0.0016 Å
b	8.4456 ± 0.0006 Å
c	25.2049 ± 0.0017 Å
α	90°
β	96.288 ± 0.001°
γ	90°
Cell volume	5028.9 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0876
Residual factor for significantly intense reflections	0.0672
Weighted residual factors for significantly intense reflections	0.1717
Weighted residual factors for all reflections included in the refinement	0.1945
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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.	4504792.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.	4504792.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504792.cif
47536	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4504792 via cif-deposit CGI script.	4504792.cif