Crystallography Open Database

Information card for entry 4105854

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Coordinates	4105854.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(ArDpme)H
Chemical name	5-mesityl-1,9-di(2,4,6-triphenylphenyl)dipyrromethene
Formula	C84 H68 N2
Calculated formula	C84 H68 N2
SMILES	n1c(c2c(c3ccccc3)cc(c3ccccc3)cc2c2ccccc2)ccc1=C(c1c(cc(cc1C)C)C)c1[nH]c(c2c(cc(c3ccccc3)cc2c2ccccc2)c2ccccc2)cc1.c1ccccc1.c1ccccc1.c1ccccc1
Title of publication	Catalytic C-H Bond Amination from High-Spin Iron Imido Complexes
Authors of publication	Evan R. King; Elisabeth T. Hennessy; Theodore A. Betley
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	4917 - 4923
a	12.535 ± 0.0005 Å
b	13.6512 ± 0.0006 Å
c	20.425 ± 0.0008 Å
α	75.509 ± 0.002°
β	85.664 ± 0.002°
γ	65.022 ± 0.002°
Cell volume	3065.6 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.84 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0564
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.1042
Weighted residual factors for all reflections included in the refinement	0.1138
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
178804 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/58.	4105854.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105854.cif
52629	2012-04-13	../uploads/cif-deposit/cod/cif Adding structures of 4105854 via cif-deposit CGI script.	4105854.cif