Crystallography Open Database

Information card for entry 4076414

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Coordinates	4076414.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H57 B Ru3
Calculated formula	C40 H57 B Ru3
SMILES	[Ru]123456789([Ru]%10%11%12%13%14%15%16([Ru]%17%18%19%201([BH]2%16)([CH]%10C)([C]4(=[CH]3%11)c1ccccc1)([H]9)[c]1([c]%20([c]%17([c]%18([c]%191C)C)C)C)C)[c]1([c]%15([c]%14([c]%13([c]%121C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C
Title of publication	Formation of a Boraruthenacyclopentenyl Skeleton via B‒C Bond Formation across a Triruthenium Plane
Authors of publication	Takao, Toshiro; Suwa, Hitoshi; Okamura, Rei; Suzuki, Hiroharu
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	5
Pages of publication	1825
a	11.1524 ± 0.0008 Å
b	11.6756 ± 0.0009 Å
c	15.788 ± 0.0011 Å
α	100.748 ± 0.002°
β	90.607 ± 0.002°
γ	113.712 ± 0.0019°
Cell volume	1840.8 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0495
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0856
Weighted residual factors for all reflections included in the refinement	0.0929
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178653 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/64.	4076414.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 {}'	4076414.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4076414.cif
51952	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4076413, 4076414, 4076415 via cif-deposit CGI script.	4076414.cif