Crystallography Open Database

Information card for entry 4113730

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Structure parameters

Formula	C28 H42 B F4 N O P Rh
Calculated formula	C28 H42 B F4 N O P Rh
SMILES	[Rh]1234([P](C5=C([N]1(C)C)Cc1c5cccc1)(C(C)C)C(C)C)[CH]1C5[CH]4=[CH]3C([CH]2=1)C5.[B](F)(F)(F)[F-].O1CCCC1
Title of publication	A Catalytically Active, Charge-Neutral Rh(I) Zwitterion Featuring a P,N-Substituted "Naked" Indenide Ligand
Authors of publication	Mark Stradiotto; Judy Cipot; Robert McDonald
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	5618 - 5619
a	9.4626 ± 0.0005 Å
b	12.2347 ± 0.0006 Å
c	12.9606 ± 0.0006 Å
α	77.6417 ± 0.0009°
β	73.6 ± 0.0009°
γ	82.7989 ± 0.0009°
Cell volume	1402.69 ± 0.12 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0421
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.0871
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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