Crystallography Open Database

Information card for entry 1506251

Preview

Coordinates	1506251.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H46 Cl4 N4 Pd
Calculated formula	C39 H46 Cl4 N4 Pd
SMILES	[Pd]12(Cl)[n]3c4=CC=Cc5[nH]c(c(c5CC)CC)C=CC=c5[n]2c(C=c2n1c(=Cc3c(c4C)CC)c(c2CC)CC)c(c5C)CC.ClC(Cl)Cl
Title of publication	[22]Porphyrin-(3.1.1.3), a new vinylogous expanded porphyrin system.
Authors of publication	Xu, Linlin; Ferrence, Gregory M.; Lash, Timothy D.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	22
Pages of publication	5113 - 5116
a	10.2921 ± 0.0017 Å
b	11.3599 ± 0.0019 Å
c	17.186 ± 0.003 Å
α	74.811 ± 0.002°
β	77.22 ± 0.002°
γ	76.606 ± 0.002°
Cell volume	1858.6 ± 0.5 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0725
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for significantly intense reflections	0.1579
Weighted residual factors for all reflections included in the refinement	0.1708
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506251.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506251.cif
48124	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506251 via cif-deposit CGI script.	1506251.cif