Crystallography Open Database

Information card for entry 1551158

Preview

Coordinates	1551158.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H64 B Mg N3 O2
Calculated formula	C48 H64 B Mg N3 O2
SMILES	[Mg]12([O]3C(C(OB3N(c3ccccc3)C2c2ccccc2)(C)C)(C)C)N(C(C)=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Snapshots of Magnesium-Centred Diborane Heterolysis by an Outer Sphere SN2 Process
Authors of publication	Pecharman, Anne-Frederique; Hill, Michael; McMullon, Grace; McMullin, Claire; Mahon, Mary F.
Journal of publication	Chemical Science
Year of publication	2019
a	11.0413 ± 0.0008 Å
b	11.5237 ± 0.0007 Å
c	17.5561 ± 0.0011 Å
α	82.531 ± 0.005°
β	82.771 ± 0.006°
γ	84.24 ± 0.005°
Cell volume	2189.2 ± 0.3 Å³
Cell temperature	149.9 ± 0.4 K
Ambient diffraction temperature	149.9 ± 0.4 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	0.1234
Residual factor for significantly intense reflections	0.0684
Weighted residual factors for significantly intense reflections	0.1173
Weighted residual factors for all reflections included in the refinement	0.1431
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
215509 (current)	2019-05-25	cif/ Adding structures of 1551151, 1551152, 1551153, 1551154, 1551155, 1551156, 1551157, 1551158 via cif-deposit CGI script.	1551158.cif