Crystallography Open Database

Information card for entry 4339677

Preview

Coordinates	4339677.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H34 Br2 Cl2 Cu N7 O6 P3
Calculated formula	C37 H34 Br2 Cl2 Cu N7 O6 P3
SMILES	[Cu]12(Br)(Br)[N]3=P(N=P4(N=P3(Oc3[n]2ccc(c3)C)Oc2nccc(c2)C)Oc2c(cccc2)c2c(O4)cccc2)(Oc2[n]1ccc(c2)C)Oc1nccc(c1)C.C(Cl)Cl
Title of publication	Conformationally rigid chelate rings in metal complexes of pyridyloxy-substituted 2,2'-dioxybiphenyl-cyclotetra- and cyclotriphosphazene platforms.
Authors of publication	Ainscough, Eric W.; Brodie, Andrew M.; Derwahl, Andreas; Kirk, Steve; Otter, Carl A.
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	23
Pages of publication	9841 - 9852
a	12.9284 ± 0.0002 Å
b	10.4443 ± 0.0002 Å
c	31.9761 ± 0.0004 Å
α	90°
β	94.128 ± 0.001°
γ	90°
Cell volume	4306.47 ± 0.12 Å³
Cell temperature	357 ± 2 K
Ambient diffraction temperature	84 ± 2 K
Number of distinct elements	8
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	0.0892
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1014
Weighted residual factors for all reflections included in the refinement	0.1144
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
179499 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/96.	4339677.cif
117470	2014-06-15	cif/ Adding structures of 4339674, 4339675, 4339676, 4339677, 4339678, 4339679, 4339680, 4339681, 4339682 via cif-deposit CGI script.	4339677.cif