Crystallography Open Database

Information card for entry 4116432

Preview

Coordinates	4116432.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Chemical name	4,4'-bis[[3'',5''-bis[3''',5'''-bis(benzyloxy)]benzyloxy]phenylethyl]-2,2'-b ipyridine
Formula	C110 H96 N2 O12
Calculated formula	C110 H96 N2 O12
SMILES	c1cnc(c2cc(ccn2)CCc2cc(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)cc(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)c2)cc1CCc1cc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)cc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)c1
Title of publication	Dendrimers with a Photoactive and Redox-Active [Ru(bpy)3]2±Type Core: Photophysical Properties, Electrochemical Behavior, and Excited-State Electron-Transfer Reactions
Authors of publication	Fritz Vögtle; Marcus Plevoets; Martin Nieger; Gianluca C. Azzellini; Alberto Credi; Luisa De Cola; Valeria De Marchis; Margherita Venturi; Vincenzo Balzani
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	6290 - 6298
a	10.096 ± 0.001 Å
b	11.27 ± 0.001 Å
c	20.127 ± 0.001 Å
α	81.47 ± 0.01°
β	75.94 ± 0.01°
γ	73.4 ± 0.01°
Cell volume	2121.2 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1133
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0708
Goodness-of-fit parameter for all reflections	0.763
Goodness-of-fit parameter for significantly intense reflections	1.031
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4116432.cif
178935	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/64.	4116432.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4116432.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4116432.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116432.cif
71433	2013-01-20	cif/ Adding structures of 4116432 via cif-deposit CGI script.	4116432.cif