Crystallography Open Database

Information card for entry 4081134

Preview

Coordinates	4081134.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H72 Br6 N18 O6 Pd6
Calculated formula	C96 H60 Br6 N18 O6 Pd6
SMILES	c1ccccc1c1cc2ccc[n]3c2n2c1[n]1c(c2[Pd]3([n]2c3n4c5[n](cccc5cc3c3ccccc3)[Pd](c4c2O)([n]2c3n4c5[n]([Pd]([n]6c7c(c8ccccc8)cc8ccc[n]9c8n7c([Pd]9([n]7c8n9c%10[n]([Pd](c9c7O)([n]7c9n%11c([Pd]1([n]1cccc(cc9c9ccccc9)c%111)Br)c7O)Br)cccc%10cc8c1ccccc1)Br)c6O)(Br)c4c2O)cccc5cc3c1ccccc1)Br)Br)O
Title of publication	Cyclometalations on the Imidazo[1,2-a][1,8]naphthyridine Framework
Authors of publication	Daw, Prosenjit; Ghatak, Tapas; Doucet, Henri; Bera, Jitendra K.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	15
Pages of publication	4306
a	16.875 ± 0.003 Å
b	19.182 ± 0.003 Å
c	17.333 ± 0.003 Å
α	90°
β	109.974 ± 0.003°
γ	90°
Cell volume	5273.1 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.1419
Residual factor for significantly intense reflections	0.0727
Weighted residual factors for significantly intense reflections	0.1744
Weighted residual factors for all reflections included in the refinement	0.2135
Goodness-of-fit parameter for all reflections included in the refinement	0.917
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
178700 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/11.	4081134.cif
88001	2013-08-27	cif/ Adding structures of 4081128, 4081129, 4081130, 4081131, 4081132, 4081133, 4081134 via cif-deposit CGI script.	4081134.cif