Crystallography Open Database

Information card for entry 7210465

Preview

Coordinates	7210465.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1,3-Bis(2,6-dimethyl sulfanyl-9H-purin-9-yl)-2-methylenyl propane
Chemical name	1,3-Bis(2,6-dimethyl sulfanyl-9H-purin-9-yl)-2-methylenyl propane
Formula	C18 H20 N8 S4
Calculated formula	C18 H20 N8 S4
Title of publication	An alternative to ‘propylene/Leonard linker’ for studying arene interactions in flexible pyrazolo[3,4-d]pyrimidine core based models both at molecular and supramolecular levels
Authors of publication	Avasthi, Kamlakar; Ansari, Amantullah; Kant, Ruchir; Maulik, Prakas R.; Ravikumar, Krishnan; Chattopadhyay, Partha; Adhikary, Nirmal D.
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	6
Pages of publication	2039
a	16.357 ± 0.003 Å
b	10.062 ± 0.002 Å
c	13.506 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2222.9 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0426
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.1023
Weighted residual factors for all reflections included in the refinement	0.1066
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
180435 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/04.	7210465.cif
88410	2013-09-12	cif/ Adding structures of 7210464, 7210465, 7210466, 7210467, 7210468 via cif-deposit CGI script.	7210465.cif