Crystallography Open Database

Information card for entry 7021309

Preview

Coordinates	7021309.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H41 Cl3 Ir O3 P
Calculated formula	C49 H39 Cl Ir O3 P
SMILES	[Ir]123([P]4(Oc5ccc6ccccc6c5c5c6ccccc6ccc5O4)c4ccc5ccccc5c4c4c5ccccc5ccc4OC)(Cl)[CH]4CC[CH]1=[CH]3CC[CH]2=4
Title of publication	Chiral MOP-phosphonite ligands: synthesis, characterisation and interconversion of η(1),η(6)-(σ-P, π-arene) chelated rhodium(i) complexes.
Authors of publication	Ficks, Arne; Harrington, Ross W.; Higham, Lee J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	18
Pages of publication	6302 - 6305
a	9.3945 ± 0.0002 Å
b	19.2373 ± 0.0005 Å
c	23.8082 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	4302.73 ± 0.17 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0234
Residual factor for significantly intense reflections	0.0218
Weighted residual factors for significantly intense reflections	0.0562
Weighted residual factors for all reflections included in the refinement	0.0573
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
179918 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/13.	7021309.cif
86179	2013-05-09	cif/ Adding structures of 7021309, 7021310, 7021311 via cif-deposit CGI script.	7021309.cif