Crystallography Open Database

Information card for entry 1556887

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Structure parameters

Formula	C40 H48 B2 Ca F48 O16
Calculated formula	C40 H48 B2 Ca F48 O16
SMILES	[B](OC(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F.[Ca]1234([O](C)CC[O]1C)([O](C)CC[O]2C)([O](C)CC[O]3C)[O](C)CC[O]4C.[B](OC(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F
Title of publication	Towards stable and efficient electrolytes for room-temperature rechargeable calcium batteries
Authors of publication	Li, Zhenyou; Fuhr, Olaf; Fichtner, Maximilian; Zhao-Karger, Zhirong
Journal of publication	Energy & Environmental Science
Year of publication	2019
Journal volume	12
Journal issue	12
Pages of publication	3496
a	19.597 ± 0.0006 Å
b	19.597 ± 0.0006 Å
c	36.7108 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	14098.5 ± 0.8 Å³
Cell temperature	180.15 K
Ambient diffraction temperature	180.15 K
Number of distinct elements	6
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.1065
Residual factor for significantly intense reflections	0.0898
Weighted residual factors for significantly intense reflections	0.2536
Weighted residual factors for all reflections included in the refinement	0.2684
Goodness-of-fit parameter for all reflections included in the refinement	1.224
Diffraction radiation probe	x-ray
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1556887.cif
246385	2020-01-01	cif/ Adding structures of 1556887 via cif-deposit CGI script.	1556887.cif