Crystallography Open Database

Information card for entry 4074281

Preview

Coordinates	4074281.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H38 B2 F8 Ir N2 O P
Calculated formula	C21 H38 B2 F8 Ir N2 O P
SMILES	[Ir]1234([P](C(C)C)(C(C)C)C(C)C)([N]#CC)([N]#CC)[c]5([cH]1[cH]2[cH]3[cH]45)CCOC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
Title of publication	Iridium(I), Iridium(III), and Iridium(V) Complexes Containing the (2-Methoxyethyl)cyclopentadienyl Ligand†
Authors of publication	Esteruelas, Miguel A.; Fernández-Alvarez, Francisco J.; López, Ana M.; Oñate, Enrique; Ruiz-Sánchez, Pilar
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	21
Pages of publication	5131
a	15.259 ± 0.0009 Å
b	8.6367 ± 0.0005 Å
c	22.3225 ± 0.0013 Å
α	90°
β	108.006 ± 0.001°
γ	90°
Cell volume	2797.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
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	0.0362
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0527
Weighted residual factors for all reflections included in the refinement	0.0545
Goodness-of-fit parameter for all reflections included in the refinement	0.942
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
178631 (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 4/07/42.	4074281.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074281.cif
48285	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4074280, 4074281, 4074282 via cif-deposit CGI script.	4074281.cif