Crystallography Open Database

Information card for entry 7054730

Preview

Coordinates	7054730.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H64 Cl6 N4 O4 Sn
Calculated formula	C68 H64 Cl6 N4 O4 Sn
SMILES	[Sn]123(OC(=O)c4c5ccccc5cc5ccccc45)(OC(=O)c4c5ccccc5cc5ccccc45)n4c5=Cc6[n]3c(=Cc3n2c(C=c2[n]1c(C=c4c(c5CC)CC)c(c2CC)CC)c(c3CC)CC)c(c6CC)CC.ClC(Cl)Cl.ClC(Cl)Cl
Title of publication	Aggregation-Controlled Excimer Emission in an Axial Anthracene-Sn(IV)Porphyrin-Anthracene Triad in Solid and Solution Phases
Authors of publication	Dey, Soumyajit; Mondal, Pritam; Rath, Sankar Prasad
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	5
Pages of publication	4100 - 4108
a	14.632 ± 0.005 Å
b	15.057 ± 0.005 Å
c	15.61 ± 0.005 Å
α	85.153 ± 0.005°
β	63.131 ± 0.005°
γ	86.091 ± 0.005°
Cell volume	3055.1 ± 1.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0612
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.0962
Weighted residual factors for all reflections included in the refinement	0.109
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301442 (current)	2025-08-04	Updating journal pages, volumes and years from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	7054730.cif
180101	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/47.	7054730.cif
133807	2015-03-11	cif/ Adding structures of 7054730 via cif-deposit CGI script.	7054730.cif