Crystallography Open Database

Information card for entry 4078720

Preview

Coordinates	4078720.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C77 H60 Cl3 N5 P2 Ru2
Calculated formula	C77 H60 Cl3 N5 P2 Ru2
Title of publication	A Ruthenated [3]Dendralene from Phenylethyne and an η3-Butadienyl‒Ruthenium Complex
Authors of publication	Bruce, Michael I.; Skelton, Brian W.; Zaitseva, Natasha N.
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	14
Pages of publication	5034
a	16.233 ± 0.002 Å
b	21.0315 ± 0.0009 Å
c	20.908 ± 0.003 Å
α	90°
β	111.963 ± 0.017°
γ	90°
Cell volume	6620 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1328
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.1127
Weighted residual factors for all reflections included in the refinement	0.1289
Goodness-of-fit parameter for all reflections included in the refinement	0.902
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4078720.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078720.cif
66376	2012-09-09	cif/ Adding structures of 4078720 via cif-deposit CGI script.	4078720.cif