Crystallography Open Database

Information card for entry 4119722

4119721 << 4119722 >> 4119723

Preview

Coordinates	4119722.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	jonme06
Chemical name	Tp'Rh(CNneopentyl)(CH2(C=O)CH3)Cl
Formula	C24 H38 B Cl N7 O Rh
Calculated formula	C24 H38 B Cl N7 O Rh
SMILES	[Rh]12(Cl)(C#[N]CC(C)(C)C)(CC(=O)C)[n]3n([BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)c(cc3C)C
Title of publication	Rhodium-Carbon Bond Energies in Tp'Rh(CNneopentyl)(CH2X)H: Quantifying Stabilization Effects in M-C Bonds
Authors of publication	Yunzhe Jiao; Meagan E. Evans; James Morris; William W. Brennessel; William D. Jones
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	6994 - 7004
a	9.8489 ± 0.001 Å
b	15.8869 ± 0.0017 Å
c	18.0605 ± 0.0019 Å
α	90°
β	103.458 ± 0.002°
γ	90°
Cell volume	2748.3 ± 0.5 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1016
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1082
Weighted residual factors for all reflections included in the refinement	0.1277
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
178968 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/97.	4119722.cif
103898	2014-03-07	cif/ Adding structures of 4119722 via cif-deposit CGI script.	4119722.cif