Crystallography Open Database

Information card for entry 4086047

Preview

Coordinates	4086047.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Integration of JA205
Formula	C66 H69 Cl N P3 Rh
Calculated formula	C66 H69 Cl N P3 Rh
SMILES	c1c(cccc1)C.Cl[Rh]12([P](c3ccccc3)(c3c(ccc(c3)C(C)(C)C)C2c2c([P]1(c1ccccc1)c1ccccc1)cc(cc2)C(C)(C)C)c1ccccc1)[PH](c1ccccc1)c1ccccc1N(C)C
Title of publication	Different Coordination Modes of the Ph2PCsp3PPh2Pincer Ligand in Rhodium Complexes as a Consequence of Csp3‒H Metal Interaction
Authors of publication	Arras, Janet; Speth, Hansjörg; Mayer, Hermann A.; Wesemann, Lars
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	14
Pages of publication	3629
a	19.6864 ± 0.0009 Å
b	53.858 ± 0.002 Å
c	10.8386 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	11491.8 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	45
Hermann-Mauguin space group symbol	I b a 2
Hall space group symbol	I 2 -2c
Residual factor for all reflections	0.074
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1291
Weighted residual factors for all reflections included in the refinement	0.1436
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
152902 (current)	2015-08-05	cif/ Updating files of 4086045, 4086046, 4086047, 4086048, 4086049, 4086050 Original log message: Adding full bibliography for 4086045--4086050.cif.	4086047.cif
141538	2015-07-10	cif/ Adding structures of 4086045, 4086046, 4086047, 4086048, 4086049, 4086050 via cif-deposit CGI script.	4086047.cif