Crystallography Open Database

Information card for entry 4086967

Preview

Coordinates	4086967.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H21 B F12 Mg N6
Calculated formula	C47 H21 B F12 Mg N6
SMILES	C(#Cc1ccccc1)[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
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	14.6512 ± 0.0007 Å
b	21.1879 ± 0.001 Å
c	24.7501 ± 0.0011 Å
α	110.899 ± 0.001°
β	104.544 ± 0.002°
γ	94.182 ± 0.002°
Cell volume	6834.5 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0729
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1488
Weighted residual factors for all reflections included in the refinement	0.1588
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
193622 (current)	2017-03-04	cif/ Updating files of 4086965, 4086966, 4086967 Original log message: Adding full bibliography for 4086965--4086967.cif.	4086967.cif
191196	2017-02-02	cif/ Adding structures of 4086965, 4086966, 4086967 via cif-deposit CGI script.	4086967.cif