Crystallography Open Database

Information card for entry 7123576

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Structure parameters

Formula	C56 H94 Fe2 Na2 O20
Calculated formula	C56 H94 Fe2 Na2 O20
SMILES	CC1=CC(=[O][Fe]2345[O]61[Na]1([O]2C(=CC(=[O]3)OC(C)(C)C)C)([O]23C(=CC(=[O][Fe]782([O](C(=CC(=[O]7)OC(C)(C)C)C)[Na]63([O]4C(=CC(=[O]5)OC(C)(C)C)C)[O]2CCCC2)[O]1C(=CC(=[O]8)OC(C)(C)C)C)OC(C)(C)C)C)[O]1CCCC1)OC(C)(C)C
Title of publication	From lithium to sodium: Design of heterometallic molecular precursors for the NaMO2 cathode materials
Authors of publication	Han, Haixiang; Zhou, Zheng; Carozza, Jesse C.; Lengyel, Jeff; Yao, Yuan; Wei, Zheng; Dikarev, Evgeny V.
Journal of publication	Chemical Communications
Year of publication	2019
a	9.9939 ± 0.0008 Å
b	13.6299 ± 0.0012 Å
c	25.847 ± 0.002 Å
α	96.862 ± 0.002°
β	92.122 ± 0.002°
γ	106.89 ± 0.002°
Cell volume	3335.2 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0493
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0667
Weighted residual factors for all reflections included in the refinement	0.0739
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7123576.cif
215612	2019-05-31	cif/ Adding structures of 7123573, 7123574, 7123575, 7123576 via cif-deposit CGI script.	7123576.cif