Crystallography Open Database

Information card for entry 1513531

Preview

Coordinates	1513531.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H28 N4 O8 Pd
Calculated formula	C28 H28 N4 O8 Pd
SMILES	[Pd]123n4c5c6[n]1c(c(OC)c6OC)=CC=c1n3c(=c3[n]2c(c(OC)c3OC)C=Cc4c(OC)c5OC)c(OC)c1OC
Title of publication	β-Octamethoxyporphycenes.
Authors of publication	Rana, Anup; Panda, Pradeepta K.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	1
Pages of publication	78 - 81
a	14.1047 ± 0.0006 Å
b	12.6047 ± 0.0005 Å
c	15.526 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2760.3 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.075
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0936
Weighted residual factors for all reflections included in the refinement	0.1086
Goodness-of-fit parameter for all reflections included in the refinement	0.914
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
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.	1513531.cif
104683	2014-03-11	cif/ Adding structures of 1513531 via cif-deposit CGI script.	1513531.cif