Crystallography Open Database

Information card for entry 4514446

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Structure parameters

Formula	C32 H22 N6 Ni O5
Calculated formula	C32 H22 N6 Ni O5
SMILES	[Ni]123([O]=C(O1)c1cc(O)cc(C(=O)[O-])c1)([n]1c(c4[n]2c2c([nH]4)cccc2)cccc1)[n]1ccccc1c1[nH]c2c([n]31)cccc2
Title of publication	Formation of One-Dimensional Coordination Chains for High-Performance Anode Materials of Lithium-Ion Batteries via a Bottom-Up Approach.
Authors of publication	Du, Jia; Li, Yong; Liu, Hongwen; Shi, Wei; Moskaleva, Lyudmila V.; Cheng, Peng
Journal of publication	ACS applied materials & interfaces
Year of publication	2019
Journal volume	11
Journal issue	29
Pages of publication	25863 - 25869
a	14.9446 ± 0.0004 Å
b	17.4259 ± 0.0005 Å
c	22.8666 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	5955 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.081
Residual factor for significantly intense reflections	0.0632
Weighted residual factors for significantly intense reflections	0.1561
Weighted residual factors for all reflections included in the refinement	0.1729
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4514446.cif
219635	2019-10-28	cif/ Adding structures of 4514446 via cif-deposit CGI script.	4514446.cif