Crystallography Open Database

Information card for entry 4071801

Preview

Coordinates	4071801.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H49 Cl2 N4 Rh
Calculated formula	C55 H49 Cl2 N4 Rh
SMILES	[Rh]123(n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccc(cc1)C)cc2)c1ccc(cc1)C)cc3)c1ccc(cc1)C)cc6)c1ccc(cc1)C)C1CCCCC1.ClCCl
Title of publication	Base-Promoted Carbon−Hydrogen Bond Activation of Alkanes with Rhodium(III) Porphyrin Complexes
Authors of publication	Chan, Yun Wai; Chan, Kin Shing
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	18
Pages of publication	4625
a	15.5087 ± 0.0019 Å
b	18.651 ± 0.002 Å
c	16.2663 ± 0.0019 Å
α	90°
β	106.993 ± 0.002°
γ	90°
Cell volume	4499.7 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0945
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.1511
Weighted residual factors for all reflections included in the refinement	0.1784
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
178607 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/18.	4071801.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4071801.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071801.cif
44049	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4071801 via cif-deposit CGI script.	4071801.cif