Crystallography Open Database

Information card for entry 7212177

Preview

Coordinates	7212177.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	7-benzyl-6-iodopurine
Formula	C12 H9 I N4
Calculated formula	C12 H9 I N4
SMILES	Ic1ncnc2c1n(cn2)Cc1ccccc1
Title of publication	Understanding the NMR chemical shifts for 6-halopurines: role of structure, solvent and relativistic effects.
Authors of publication	Standara, Stanislav; Malináková, Katerina; Marek, Radek; Marek, Jaromír; Hocek, Michal; Vaara, Juha; Straka, Michal
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2010
Journal volume	12
Journal issue	19
Pages of publication	5126 - 5139
a	15.2864 ± 0.0012 Å
b	4.9202 ± 0.0003 Å
c	16.7267 ± 0.0014 Å
α	90°
β	114.466 ± 0.01°
γ	90°
Cell volume	1145.09 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0245
Residual factor for significantly intense reflections	0.0213
Weighted residual factors for significantly intense reflections	0.0532
Weighted residual factors for all reflections included in the refinement	0.0547
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
180452 (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 7/21/21.	7212177.cif
92681	2014-01-12	cif/ Adding structures of 7212175, 7212176, 7212177 via cif-deposit CGI script.	7212177.cif