Crystallography Open Database

Information card for entry 7040265

Preview

Coordinates	7040265.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	dicarbonyl-(8,12,13,17-tetraethyl-21,24-dihydro-7,18-dimethyl-21-carbabenzo(b)porphyrinato)-rhodium(i) chloroform solvate
Formula	C37 H36 N3 O2 Rh
Calculated formula	C37 H36 N3 O2 Rh
SMILES	[Rh]1(n2c3=Cc4cc(=Cc5[nH]c(C=c6[n]1c(C=c2c(c3C)CC)c(c6CC)CC)c(CC)c5C)c1ccccc41)(C#[O])C#[O]
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	11.7176 ± 0.0008 Å
b	12.3793 ± 0.0008 Å
c	13.472 ± 0.0009 Å
α	104.215 ± 0.003°
β	96.743 ± 0.003°
γ	106.479 ± 0.003°
Cell volume	1779.4 ± 0.2 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	0.0243
Residual factor for significantly intense reflections	0.0211
Weighted residual factors for all reflections included in the refinement	0.0552
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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.	7040265.cif
185739	2016-08-11	cif/ Adding structures of 7040265, 7040266, 7040267 via cif-deposit CGI script.	7040265.cif