Crystallography Open Database

Information card for entry 4074545

Preview

Coordinates	4074545.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H37 Ir N P
Calculated formula	C25 H37 Ir N P
SMILES	[Ir]1234([P](C5=C(N(C4)C)Cc4c5cccc4)(C(C)C)C(C)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4
Title of publication	Catalytic Alkene Hydroboration Mediated by Cationic and Formally Zwitterionic Rhodium(I) and Iridium(I) Derivatives of a P,N-Substituted Indene
Authors of publication	Cipot, Judy; Vogels, Christopher M.; McDonald, Robert; Westcott, Stephen A.; Stradiotto, Mark
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	25
Pages of publication	5965
a	11.0069 ± 0.0008 Å
b	9.2904 ± 0.0007 Å
c	21.8926 ± 0.0017 Å
α	90°
β	97.8284 ± 0.0011°
γ	90°
Cell volume	2217.8 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0219
Residual factor for significantly intense reflections	0.0193
Weighted residual factors for significantly intense reflections	0.0492
Weighted residual factors for all reflections included in the refinement	0.0505
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
178634 (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 4/07/45.	4074545.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074545.cif
48442	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4074545 via cif-deposit CGI script.	4074545.cif