Crystallography Open Database

Information card for entry 4086966

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Structure parameters

Formula	C43 H30 B F12 Mg N7 Si2
Calculated formula	C43 H30 B F12 Mg N7 Si2
SMILES	C[SiH](C)N([Mg]12[n]3c(c4c(c(c(c(c4F)F)F)F)n3[BH](n3c4c(c(c5ccccc5)[n]13)c(c(c(c4F)F)F)F)n1c3c(c(c4ccccc4)[n]21)c(c(c(c3F)F)F)F)c1ccccc1)[SiH](C)C
Title of publication	Highly Fluorinated Tris(indazolyl)borate Hydrocarbyl Complexes of Calcium and Magnesium: Synthesis and Structural Studies
Authors of publication	Romero, Nuria; Dufrois, Quentin; Vendier, Laure; Dinoi, Chiara; Etienne, Michel
Journal of publication	Organometallics
Year of publication	2017
Journal volume	36
Journal issue	3
Pages of publication	564
a	18.077 ± 0.002 Å
b	23.259 ± 0.003 Å
c	20.616 ± 0.003 Å
α	90°
β	99.717 ± 0.004°
γ	90°
Cell volume	8543.7 ± 1.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0374
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0851
Weighted residual factors for all reflections included in the refinement	0.0914
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	No

Version history

Revision	Date	Message	Files
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4086966.cif
193622	2017-03-04	cif/ Updating files of 4086965, 4086966, 4086967 Original log message: Adding full bibliography for 4086965--4086967.cif.	4086966.cif
191196	2017-02-02	cif/ Adding structures of 4086965, 4086966, 4086967 via cif-deposit CGI script.	4086966.cif