Crystallography Open Database

Information card for entry 4337063

Preview

Coordinates	4337063.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H28 N6 O2 Pd
Calculated formula	C30 H28 N6 O2 Pd
SMILES	c1ccc2=C(c3cccn3[Pd]3([n]12)[n]1cccc1=C(c1cccn31)c1ccncc1)c1ccncc1.OC.OC
Title of publication	From Sequential to One-Pot Synthesis of Dipyrrin Based Grid-Type Mixed Metal-Organic Frameworks
Authors of publication	Antoine Béziau; Stéphane A. Baudron; Audrey Fluck; Mir Wais Hosseini
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	14439 - 14448
a	11.6653 ± 0.0005 Å
b	9.7781 ± 0.0004 Å
c	23.3284 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2660.94 ± 0.19 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0459
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0786
Weighted residual factors for all reflections included in the refinement	0.0852
Goodness-of-fit parameter for all reflections included in the refinement	1.178
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
179473 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/70.	4337063.cif
103130	2014-02-25	cif/ Adding structures of 4337063 via cif-deposit CGI script.	4337063.cif