Crystallography Open Database

Information card for entry 4313931

Preview

Coordinates	4313931.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 Cd N7 O7
Calculated formula	C21 H21 Cd N7 O7
SMILES	[Cd]1234([n]5ccc(cc5Nc5[n]2c(=Nc2[n]4ccc(c2)C)c2c5cccc2)C)([O]=N(=O)O1)ON(=[O]3)=O.OC
Title of publication	Fluxional Behavior of a Cadmium Zwitterion Complex: Proton Transport and Tautomerism in Methylene Chloride Solution
Authors of publication	Oren P. Anderson; Agnete la Cour; Andrew Berg; Andrew D. Garrett; Mark Wicholas
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	4513 - 4515
a	10.517 ± 0.002 Å
b	10.704 ± 0.002 Å
c	11.349 ± 0.003 Å
α	69.288 ± 0.004°
β	82.681 ± 0.005°
γ	79.189 ± 0.009°
Cell volume	1171.2 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.038
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0918
Weighted residual factors for all reflections included in the refinement	0.0947
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
179207 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/39.	4313931.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4313931.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4313931.cif
7003	2011-01-13	../uploads/cif-deposit/cod/cif Adding structures of 4313931 via cif-deposit CGI script.	4313931.cif