Crystallography Open Database

Information card for entry 1500003

Preview

Coordinates	1500003.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H21 Cd N9 O9 S
Calculated formula	C14 H21 Cd N9 O9 S
SMILES	[Cd]1234([O]=C5N(C(=O)N(C)c6c5[n]1c(c(C)n6)C(C)=[N]2NC(=[S]3)N)C)(ON(=O)=O)(ON(=[O]4)=O)[OH]CC
Title of publication	Versatile Coordinative Abilities of a New Hybrid Pteridine-Thiosemicarbazone Ligand: Crystal Structure, Spectroscopic Characterization, and Luminescent Properties
Authors of publication	Sonia B. Jiménez-Pulido; Fátima M. Linares-Ordoñez; Miguel N. Moreno-Carretero; Miguel Quirós
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	1096 - 1106
a	12.8903 ± 0.0006 Å
b	13.1999 ± 0.0007 Å
c	14.7455 ± 0.0007 Å
α	90°
β	117.673 ± 0.001°
γ	90°
Cell volume	2221.96 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0521
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1437
Weighted residual factors for all reflections included in the refinement	0.1473
Goodness-of-fit parameter for all reflections included in the refinement	0.997
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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