Crystallography Open Database

Information card for entry 7126974

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Structure parameters

Formula	C38 H30 Ca F6 N8 O10 S2
Calculated formula	C38 H30 Ca F6 N8 O10 S2
Title of publication	Unexpected discovery of calcium cryptates with exceptional stability.
Authors of publication	Trautnitz, Markus F. K.; Haas, Tobias; Schubert, Hartmut; Seitz, Michael
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	68
Pages of publication	9874 - 9877
a	27.2841 ± 0.0009 Å
b	9.7632 ± 0.0003 Å
c	17.9917 ± 0.0005 Å
α	90°
β	127.373 ± 0.001°
γ	90°
Cell volume	3808.7 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0492
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1175
Weighted residual factors for all reflections included in the refinement	0.1211
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
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.	7126974.cif
256019	2020-09-06	cif/ Updating files of 7126973, 7126974 Original log message: Adding full bibliography for 7126973--7126974.cif.	7126974.cif
254564	2020-07-25	cif/ Adding structures of 7126973, 7126974 via cif-deposit CGI script.	7126974.cif