Crystallography Open Database

Information card for entry 4074360

Preview

Coordinates	4074360.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H44 Cl N3 O2 P Rh
Calculated formula	C41 H44 Cl N3 O2 P Rh
SMILES	C1(N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=[Rh]12([N](c3c(cccc3)[P]1(c1ccccc1)c1ccccc1)(C)C)(Cl)OO2
Title of publication	Rhodium(III) Peroxo Complexes Containing Carbene and Phosphine Ligands
Authors of publication	Yu, Xiao-Yan; Patrick, Brian O.; James, Brian R.
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	20
Pages of publication	4870
a	12.0059 ± 0.0004 Å
b	31.748 ± 0.0012 Å
c	10.2883 ± 0.0004 Å
α	90°
β	108.068 ± 0.002°
γ	90°
Cell volume	3728.1 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.043
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.0678
Weighted residual factors for all reflections included in the refinement	0.0723
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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