Crystallography Open Database

Information card for entry 4335270

Preview

Coordinates	4335270.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H48 B F4 N7 O16 Pd
Calculated formula	C46 H48 B F4 N7 O16 Pd
SMILES	[Pd]1([N](C)(C)CC[N]1(C)C)([N]#Cc1ccccc1)c1c2cc(cc1Oc1cc(c(cc1N(=O)=O)N(=O)=O)Oc1cccc(c1)Oc1c(cc(c(c1)O2)N(=O)=O)N(=O)=O)C(=O)OCC.[B](F)(F)(F)[F-].O=C(C)CC(O)(C)C
Title of publication	Organopalladium Complexes of Oxacalixarenes: Selecting the Lid for the Three-Dimensional Scaffold
Authors of publication	Yulia Visitaev; Israel Goldberg; Arkadi Vigalok
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	6779 - 6781
a	11.2888 ± 0.0003 Å
b	14.0944 ± 0.0004 Å
c	16.3583 ± 0.0004 Å
α	85.0065 ± 0.0019°
β	86.074 ± 0.0019°
γ	77.4845 ± 0.0011°
Cell volume	2527.96 ± 0.12 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0685
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.1276
Weighted residual factors for all reflections included in the refinement	0.1388
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
179455 (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 4/33/52.	4335270.cif
101179	2014-02-10	cif/ Adding structures of 4335270 via cif-deposit CGI script.	4335270.cif