Crystallography Open Database

Information card for entry 4068940

Preview

Coordinates	4068940.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H46 N6 O10 Sn2
Calculated formula	C40 H46 N6 O10 Sn2
SMILES	C[OH][Sn]123(c4ccccc4)(OC(=O)c4cc5C(=O)O[Sn]6(c7ccccc7)(n7c(C(=O)O6)cc(C(=O)O1)[n]37)([n]5n24)([OH]C)c1ccccc1)c1ccccc1.[NH2+](C)C.[NH2+](C)C
Title of publication	Reactions of 3,5-Pyrazoledicarboxylic Acid with Organotin Chlorides and Oxides. Coordination Polymers Containing Organotin Macrocycles
Authors of publication	Chandrasekhar, Vadapalli; Thirumoorthi, Ramalingam
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	7
Pages of publication	2096
a	9.1103 ± 0.001 Å
b	12.3499 ± 0.0013 Å
c	18.287 ± 0.002 Å
α	90°
β	96.569 ± 0.002°
γ	90°
Cell volume	2044 ± 0.4 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
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	0.0628
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.0811
Weighted residual factors for all reflections included in the refinement	0.092
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
178579 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/89.	4068940.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068940.cif
40053	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068937, 4068938, 4068939, 4068940, 4068941, 4068942 via cif-deposit CGI script.	4068940.cif