Crystallography Open Database

Information card for entry 7218951

Preview

Structure parameters

Formula	C36 H32 Gd2 N6 O16
Calculated formula	C36 H32 Gd2 N6 O16
SMILES	C1(c2cccnc2)=[O][Gd]234([O]=C(O2)c2cnccc2)([O]=C(c2cnccc2)O[Gd]2([O]=C(O3)c3cccnc3)([O]=C(O2)c2cnccc2)([O]=C(O4)c2cnccc2)(O1)([OH2])[OH2])([OH2])[OH2]
Title of publication	Gadolinium Nicotinate Clusters as Potential MRI Contrast Agents
Authors of publication	Lin, Wenbin; Lin, Xinping; Zhang, Qiongqiong; Chen, Jiahe; Kong, Xiang-Jian; Long, La-Sheng; Wang, Cheng
Journal of publication	RSC Adv.
Year of publication	2014
a	9.6007 ± 0.0004 Å
b	11.5481 ± 0.0005 Å
c	17.5905 ± 0.0008 Å
α	90°
β	92.476 ± 0.004°
γ	90°
Cell volume	1948.44 ± 0.15 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	5
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	0.0361
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0581
Weighted residual factors for all reflections included in the refinement	0.0613
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7218951.cif
180520	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 7/21/89.	7218951.cif
128000	2014-11-29	cif/ Adding structures of 7218951, 7218952 via cif-deposit CGI script.	7218951.cif