Crystallography Open Database

Information card for entry 7040761

Preview

Coordinates	7040761.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H56 B Ir N4 P2
Calculated formula	C60 H56 B Ir N4 P2
SMILES	[Ir]12345([P](Cc6ccccc6C[P]1(c1ccccn1)c1ncccc1)(c1[n]2cccc1)c1ncccc1)C1CCC3CC[CH]5=[CH]41.c1c(cccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Transition metal complexes of the pyridylphosphine ligand o-C6H4(CH2PPy2)2.
Authors of publication	Vaughan, Teresa F.; Spencer, John L.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	42
Pages of publication	16826 - 16837
a	9.38338 ± 0.00015 Å
b	14.6521 ± 0.0004 Å
c	17.9389 ± 0.0005 Å
α	84.324 ± 0.002°
β	88.241 ± 0.0017°
γ	79.2307 ± 0.0017°
Cell volume	2410.85 ± 0.1 Å³
Cell temperature	285.1 ± 0.1 K
Ambient diffraction temperature	285.1 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0318
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0798
Weighted residual factors for all reflections included in the refinement	0.0813
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
188230 (current)	2016-11-08	cif/ Updating files of 7040761, 7040762, 7040763, 7040764 Original log message: Adding full bibliography for 7040761--7040764.cif.	7040761.cif
186832	2016-09-29	cif/ Adding structures of 7040761, 7040762, 7040763, 7040764 via cif-deposit CGI script.	7040761.cif