Crystallography Open Database

Information card for entry 4320420

4320419 << 4320420 >> 4320421

Preview

Coordinates	4320420.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H29 Cl Ir P
Calculated formula	C20 H29 Cl Ir P
SMILES	[Ir]123(Cl)([P]4(c5ccccc5)[C@H](C)CC[C@H]4C)[CH]4CC[CH]3=[CH]2CC[CH]1=4
Title of publication	Synthesis and Structural Characterization of PhP[(C5Me4)2], a Monodentate Chiral Phosphine Derived from Intramolecular C-C Coupling of Tetramethylcyclopentadienyl Groups: An Evaluation of Steric and Electronic Properties
Authors of publication	Jun Ho Shin; Brian M. Bridgewater; David G. Churchill; Gerard Parkin
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	5626 - 5635
a	9.8883 ± 0.0004 Å
b	13.9564 ± 0.0007 Å
c	14.3346 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1978.25 ± 0.16 Å³
Cell temperature	233 ± 2 K
Ambient diffraction temperature	233 ± 2 K
Number of distinct elements	5
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	0.0241
Residual factor for significantly intense reflections	0.0225
Weighted residual factors for significantly intense reflections	0.0538
Weighted residual factors for all reflections included in the refinement	0.0545
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
179307 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/04.	4320420.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4320420.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4320420.cif
17328	2011-04-06	../uploads/cif-deposit/cod/cif Adding structures of 4320420 via cif-deposit CGI script.	4320420.cif