Crystallography Open Database

Information card for entry 2242337

Preview

Coordinates	2242337.cif
Structure factors	2242337.hkl
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Poly[bis[μ~2~-3-(1<i>H</i>-benzimidazol-2-yl)propionato]cadmium(II)]
Formula	C20 H18 Cd N4 O4
Calculated formula	C20 H18 Cd N4 O4
SMILES	[Cd]1234(OC(=[O]1)CCc1nc5ccccc5[nH]1)[n]1c5c(cccc5)[nH]c1CCC1=[O][Cd]5(O1)(OC(=[O]5)CCc1[n](c5ccccc5[nH]1)[Cd]156([O]=C(CCc7[n]([Cd]89(OC(=[O]8)CCc8[n]4c4ccccc4[nH]8)[O]=C(CCc4[n]6c6c(cccc6)[nH]4)O9)c4c(cccc4)[nH]7)O1)OC(=[O]5)CCc1nc4ccccc4[nH]1)[n]1c4c(cccc4)[nH]c1CCC(=[O]2)O3
Title of publication	Assembly of Zn^II^ and Cd^II^ coordination polymers with different dimensionalities based on the semi-flexible 3-(1<i>H</i>-benzimidazol-2-yl)propanoic acid ligand
Authors of publication	Li, Xiao-Yan; Peng, Yong-Qiong; Li, Juan; Fu, Wei-Wei; Liu, Yang; Li, Yu-Ming
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	1
Pages of publication	28 - 33
a	13.6708 ± 0.0006 Å
b	8.0253 ± 0.0003 Å
c	17.3834 ± 0.0007 Å
α	90°
β	100.972 ± 0.004°
γ	90°
Cell volume	1872.31 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0444
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.0594
Weighted residual factors for all reflections included in the refinement	0.0639
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
205718 (current)	2018-01-26	cif/ hkl/ Adding structures of 2242336, 2242337 via cif-deposit CGI script.	2242337.cif 2242337.hkl