Crystallography Open Database

Information card for entry 4303993

Preview

Coordinates	4303993.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	eispd04
Formula	C51 H35 Cl2 N3 Pt
Calculated formula	C51 H35 Cl N3 Pt
SMILES	[Pt]12(Cl)[n]3ccccc3c3[n]1c(cc(c3)c1c(c(c(c(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1cccc[n]21
Title of publication	Synthesis and Structural Characterization of a New Vapochromic Pt(II) Complex Based on the 1-Terpyridyl-2,3,4,5,6-pentaphenylbenzene (TPPPB) Ligand
Authors of publication	Pingwu Du; Jacob Schneider; William W. Brennessel; Richard Eisenberg
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	69 - 77
a	29.85 ± 0.009 Å
b	21.834 ± 0.007 Å
c	44.023 ± 0.013 Å
α	90°
β	93.795 ± 0.004°
γ	90°
Cell volume	28629 ± 15 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.1991
Residual factor for significantly intense reflections	0.1026
Weighted residual factors for significantly intense reflections	0.2334
Weighted residual factors for all reflections included in the refinement	0.2671
Goodness-of-fit parameter for all reflections included in the refinement	0.977
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
179077 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/39.	4303993.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4303993.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4303993.cif
1163	2010-05-11	cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition.	4303993.cif