Crystallography Open Database

Information card for entry 7040267

Preview

Coordinates	7040267.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(8,12,13,17-tetraethyl-7,18-dimethyl-21-carbabenzo(b)porphyrinato)-dipyridyl-iridium(iii) chloroform solvate
Formula	C45 H44 Ir N5
Calculated formula	C45 H44 Ir N5
SMILES	[Ir]123(c4c5c6ccccc6c4=Cc4n1c(c(c4C)CC)C=c1[n]2c(C=c2n3c(=C5)c(c2CC)C)c(c1CC)CC)([n]1ccccc1)[n]1ccccc1
Title of publication	Rhodium(i), rhodium(iii) and iridium(iii) carbaporphyrins.
Authors of publication	Adiraju, Venkata A. K.; Ferrence, Gregory M.; Lash, Timothy D.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	35
Pages of publication	13691 - 13694
a	26.5093 ± 0.001 Å
b	15.8108 ± 0.0006 Å
c	23.0204 ± 0.0009 Å
α	90°
β	123.126 ± 0.002°
γ	90°
Cell volume	8080.4 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0688
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for all reflections included in the refinement	0.1478
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation probe	x-ray
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
186373 (current)	2016-09-10	cif/ Updating files of 7040265, 7040266, 7040267 Original log message: Adding full bibliography for 7040265--7040267.cif.	7040267.cif
185739	2016-08-11	cif/ Adding structures of 7040265, 7040266, 7040267 via cif-deposit CGI script.	7040267.cif