Crystallography Open Database

Information card for entry 4121676

Preview

Coordinates	4121676.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H23 N4 O Rh
Calculated formula	C23 H23 N4 O Rh
SMILES	[Rh]123(N4C(=CC(=[N]3c3c(N2C(=CC(=[N]1c1c4cccc1)C)C)cccc3)C)C)C=O
Title of publication	Equilibrium Thermodynamics To Form a Rhodium Formyl Complex from Reactions of CO and H2: Metal σ Donor Activation of CO.
Authors of publication	Imler, Gregory H.; Zdilla, Michael J.; Wayland, Bradford B.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	16
Pages of publication	5856 - 5859
a	8.4476 ± 0.0013 Å
b	10.5579 ± 0.0016 Å
c	12.962 ± 0.002 Å
α	81.34 ± 0.004°
β	82.196 ± 0.004°
γ	77.787 ± 0.004°
Cell volume	1110.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0571
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0731
Weighted residual factors for all reflections included in the refinement	0.077
Goodness-of-fit parameter for all reflections included in the refinement	0.981
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
179018 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/16.	4121676.cif
112733	2014-05-04	cif/ Updating files of 4121676, 4121677 Original log message: Adding full bibliography for 4121676--4121677.cif.	4121676.cif
109444	2014-04-13	cif/ Adding structures of 4121676 via cif-deposit CGI script.	4121676.cif