Crystallography Open Database

Information card for entry 4502460

Preview

Coordinates	4502460.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H28 Cd N4 O5
Calculated formula	C22 H28 Cd N4 O5
Title of publication	Self-Assembled Molecular Complexes and Coordination Polymers of CdII, Hexamine, and Monocarboxylates: Structural Analysis and Theoretical Studies of Supramolecular Interactions
Authors of publication	Hazra, Shantanu; Sarkar, Biswarup; Naiya, Subrata; Drew, Michael G. B.; Frontera, Antonio; Escudero, Daniel; Ghosh, Ashutosh
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	4
Pages of publication	1677
a	6.1343 ± 0.0003 Å
b	12.8226 ± 0.0004 Å
c	28 ± 0.002 Å
α	90°
β	90.239 ± 0.006°
γ	90°
Cell volume	2202.4 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0414
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0613
Weighted residual factors for all reflections included in the refinement	0.0635
Goodness-of-fit parameter for all reflections included in the refinement	0.971
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
179555 (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 4/50/24.	4502460.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502460.cif
36427	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502458, 4502459, 4502460, 4502461 via cif-deposit CGI script.	4502460.cif