Crystallography Open Database

Information card for entry 7212176

Preview

Coordinates	7212176.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	7-benzyl-6-chloropurine
Formula	C12 H9 Cl N4
Calculated formula	C12 H9 Cl N4
SMILES	Clc1ncnc2c1n(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	14.719 ± 0.0014 Å
b	4.9706 ± 0.0004 Å
c	15.8872 ± 0.0015 Å
α	90°
β	111.317 ± 0.011°
γ	90°
Cell volume	1082.82 ± 0.19 Å³
Cell temperature	120 ± 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	0.0572
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1432
Weighted residual factors for all reflections included in the refinement	0.1509
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
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.	7212176.cif
92681	2014-01-12	cif/ Adding structures of 7212175, 7212176, 7212177 via cif-deposit CGI script.	7212176.cif