Crystallography Open Database

Information card for entry 4069966

Preview

Coordinates	4069966.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H62 B Ir N6 O2
Calculated formula	C48 H62 B Ir N6 O2
SMILES	[Ir]12345([n]6n([BH](n7[n]1c(cc7)c1c(cc(cc1C3)C)C)n1[n]2c(cc1)c1c(cc(cc1C4)C)C)ccc6c1c(cc(cc1C)C)C)[CH2]=[C]5C#C.O(CC)CC.O(CC)CC
Title of publication	Ethylene Coordination and Acetylene Dimerization at Tp′IrIIICenters
Authors of publication	Lara, Patricia; López-Serrano, Joaquín; Maya, Celia; Paneque, Margarita; Poveda, Manuel L.; Sánchez, Luis J.; Valpuesta, José E. V.; Carmona, Ernesto
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	16
Pages of publication	4649
a	15.8725 ± 0.0004 Å
b	22.6956 ± 0.0005 Å
c	12.7001 ± 0.0003 Å
α	90°
β	104.253 ± 0.001°
γ	90°
Cell volume	4434.2 ± 0.18 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.047
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.068
Weighted residual factors for all reflections included in the refinement	0.073
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
178588 (current)	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 4/06/99.	4069966.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069966.cif
40537	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4069965, 4069966 via cif-deposit CGI script.	4069966.cif