Crystallography Open Database

Information card for entry 4028533

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Structure parameters

Formula	C45 H27 F5 N2 S
Calculated formula	C45 H27 F5 N2 S
Title of publication	Calix[2]thia[4]phyrin: An Expanded Calixphyrin with Aggregation-Induced Enhanced Emission and Anion Receptor Properties
Authors of publication	Ganesan Karthik; Pallavee Vitti Krushna; A. Srinivasan; Tavarekere K. Chandrashekar
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	8496 - 8501
a	11.812 ± 0.005 Å
b	12.254 ± 0.005 Å
c	16.871 ± 0.005 Å
α	86.203 ± 0.005°
β	72.152 ± 0.005°
γ	63.842 ± 0.005°
Cell volume	2079.6 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1209
Residual factor for significantly intense reflections	0.0692
Weighted residual factors for significantly intense reflections	0.1815
Weighted residual factors for all reflections included in the refinement	0.2111
Goodness-of-fit parameter for all reflections included in the refinement	0.945
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4028533.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4028533.cif
94731	2014-01-27	cif/ Adding structures of 4028533 via cif-deposit CGI script.	4028533.cif