Crystallography Open Database

Information card for entry 4504793

Preview

Coordinates	4504793.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H70 N2 O5
Calculated formula	C36 H70 N2 O5
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	19.321 ± 0.003 Å
b	8.6155 ± 0.0014 Å
c	23.943 ± 0.004 Å
α	90°
β	110.416 ± 0.003°
γ	90°
Cell volume	3735.2 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0583
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.1477
Weighted residual factors for all reflections included in the refinement	0.1549
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
179582 (current)	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.	4504793.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504793.cif
47537	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4504793 via cif-deposit CGI script.	4504793.cif