Crystallography Open Database

Information card for entry 4069033

Preview

Coordinates	4069033.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H78 N4 Si2 Y2
Calculated formula	C48 H78 N4 Si2 Y2
SMILES	[Y]123456789([N]([Si](C)(C)C)=N#C[Y]%10%11%12%13%14%15%16%17([N]([Si](C)(C)C)=N#C9)([c]9([c]%13([c]%12([c]%11([c]%109C)C)C)C)C)[c]9([c]%14([c]%15([c]%16([c]%179C)C)C)C)C)([c]9([c]4([c]3([c]2([c]19C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C
Title of publication	Synthetic Diversity in the Formation of Triazoles from Nitriles and Diazo Compounds Using Metallocenes of Electropositive Metals
Authors of publication	Evans, William J.; Montalvo, Elizabeth; Champagne, Timothy M.; Ziller, Joseph W.; DiPasquale, Antonio G.; Rheingold, Arnold L.
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	9
Pages of publication	2897
a	9.5232 ± 0.0011 Å
b	14.2635 ± 0.0016 Å
c	19.496 ± 0.002 Å
α	69.843 ± 0.002°
β	80.708 ± 0.002°
γ	83.16 ± 0.002°
Cell volume	2447.6 ± 0.5 Å³
Cell temperature	155 ± 2 K
Ambient diffraction temperature	155 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0503
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.069
Weighted residual factors for all reflections included in the refinement	0.0759
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	4069033.cif
178507	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/90.	4069033.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 {}'	4069033.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069033.cif
40100	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069033, 4069034, 4069035, 4069036, 4069037, 4069038 via cif-deposit CGI script.	4069033.cif