Crystallography Open Database

Information card for entry 4329341

Preview

Coordinates	4329341.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H24 Cd N6 O8
Calculated formula	C20 H24 Cd N6 O8
SMILES	C(=O)(c1ccc(cc1)n1c(C)[n](nc1)[Cd]([n]1c(C)n(c2ccc(C(=O)[O-])cc2)cn1)([OH2])([OH2])([OH2])[OH2])[O-]
Title of publication	Solid-State Syntheses of Coordination Polymers by Thermal Conversion of Molecular Building Blocks and Polymeric Precursors
Authors of publication	Daniel Lässig; Jörg Lincke; Renata Gerhardt; Harald Krautscheid
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	6180 - 6189
a	18.969 ± 0.002 Å
b	7.1796 ± 0.0005 Å
c	15.9877 ± 0.0017 Å
α	90°
β	93.636 ± 0.009°
γ	90°
Cell volume	2173 ± 0.4 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0444
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1167
Weighted residual factors for all reflections included in the refinement	0.1178
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
179396 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/93.	4329341.cif
78390	2013-04-02	cif/ Adding structures of 4329341 via cif-deposit CGI script.	4329341.cif