Crystallography Open Database

Information card for entry 4330991

Preview

Coordinates	4330991.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H51 Cl2 N4 Rh
Calculated formula	C43 H51 Cl2 N4 Rh
SMILES	[Rh]12(Cl)(Cl)([N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[NH]=C1c3ccccc3c3ccccc3C1=[NH]2
Title of publication	Ligand Effects on the Oxidative Addition of Halogens to (dpp-nacnacR)Rh(phdi)
Authors of publication	David W. Shaffer; Scott A. Ryken; Ryan A. Zarkesh; Alan F. Heyduk
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	12122 - 12131
a	19.0502 ± 0.001 Å
b	19.3893 ± 0.001 Å
c	21.0914 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	7790.5 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0271
Residual factor for significantly intense reflections	0.0244
Weighted residual factors for significantly intense reflections	0.0657
Weighted residual factors for all reflections included in the refinement	0.0681
Goodness-of-fit parameter for all reflections included in the refinement	1.149
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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