Crystallography Open Database

Information card for entry 4087693

Preview

Coordinates	4087693.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H32 Co N3 O Pd
Calculated formula	C45 H32 Co N3 O Pd
SMILES	[Pd]12([c]34[Co]56789%10([c]3(C(=O)N1c1c3[n]2cccc3ccc1)[cH]7[cH]6[cH]45)[C]1(=[C]8([C]9(=[C]%101c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)[N]#CC
Title of publication	Palladacycles Based on 8-Aminoquinoline Carboxamides of Cobalt and Iron Sandwich Compounds and a New Method to α-Alkylate Cp Rings of Metal Sandwich Carboxamides
Authors of publication	Singh, Jatinder; Deb, Mayukh; Elias, Anil J.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	20
Pages of publication	4946
a	9.4178 ± 0.0018 Å
b	11.198 ± 0.002 Å
c	19.541 ± 0.004 Å
α	105.394 ± 0.004°
β	94.066 ± 0.004°
γ	98.241 ± 0.004°
Cell volume	1953.5 ± 0.7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1199
Residual factor for significantly intense reflections	0.0809
Weighted residual factors for significantly intense reflections	0.1825
Weighted residual factors for all reflections included in the refinement	0.1969
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
236924 (current)	2019-11-24	cif/ Adding structures of 4087692, 4087693, 4087694, 4087695 via cif-deposit CGI script.	4087693.cif