Crystallography Open Database

Information card for entry 4086210

Preview

Coordinates	4086210.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H47 B Ir N2 P2
Calculated formula	C25 H47 B Ir N2 P2
SMILES	[Ir]123([P](CN4B3N(c3ccccc43)C[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)[CH2]=[CH2]2.CCCCCC
Title of publication	Synthesis of Pincer Iridium Complexes Bearing a Boron Atom andiPr-Substituted Phosphorus Atoms: Application to Catalytic Transfer Dehydrogenation of Alkanes
Authors of publication	Tanoue, Keita; Yamashita, Makoto
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	16
Pages of publication	4011
a	10.8756 ± 0.0015 Å
b	27.233 ± 0.004 Å
c	19.363 ± 0.003 Å
α	90°
β	92.221 ± 0.002°
γ	90°
Cell volume	5730.5 ± 1.5 Å³
Cell temperature	93.15 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	6
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	0.0598
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.0998
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
190287 (current)	2017-01-09	cif/4: Fixing Z values and formulae	4086210.cif
154750	2015-09-06	cif/ Updating files of 4086208, 4086209, 4086210, 4086211 Original log message: Adding full bibliography for 4086208--4086211.cif.	4086210.cif
153411	2015-08-14	cif/ Adding structures of 4086208, 4086209, 4086210, 4086211 via cif-deposit CGI script.	4086210.cif