Crystallography Open Database

Information card for entry 7249008

Preview

Coordinates	7249008.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H5 Cd Cl3 N4
Calculated formula	C6 H5 Cd Cl3 N4
Title of publication	Crystallographic insight into the binding modes of group 12 metal cations with N7-alkylated purines
Authors of publication	Panda, Subhra Jyoti; Agrawalla, Suraj Kumar; Purohit, Chandra Shekhar
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	33
Pages of publication	4418 - 4430
a	14.6036 ± 0.0006 Å
b	10.4826 ± 0.0003 Å
c	14.0963 ± 0.0006 Å
α	90°
β	114.117 ± 0.005°
γ	90°
Cell volume	1969.56 ± 0.15 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0527
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.137
Weighted residual factors for all reflections included in the refinement	0.1398
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
294518 (current)	2024-09-06	cif/ Updating files of 7249004, 7249005, 7249006, 7249007, 7249008, 7249009, 7249010, 7249011, 7249012 Original log message: Adding full bibliography for 7249004--7249012.cif.	7249008.cif
293361	2024-07-11	cif/ Adding structures of 7249004, 7249005, 7249006, 7249007, 7249008, 7249009, 7249010, 7249011, 7249012 via cif-deposit CGI script.	7249008.cif