Crystallography Open Database

Information card for entry 1551152

Preview

Coordinates	1551152.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H68 B Mg N3 O2
Calculated formula	C46 H68 B Mg N3 O2
SMILES	B12N(C(c3ccccc3)[Mg]3([N](=C(C)C=C(N3c3c(C(C)C)cccc3C(C)C)C)c3c(cccc3C(C)C)C(C)C)[O]1C(C(O2)(C)C)(C)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	23.0251 ± 0.0003 Å
b	18.0591 ± 0.0002 Å
c	22.6756 ± 0.0002 Å
α	90°
β	112.285 ± 0.001°
γ	90°
Cell volume	8724.55 ± 0.18 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	6
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	0.0685
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.1484
Weighted residual factors for all reflections included in the refinement	0.1545
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
279649 (current)	2022-11-30	cif/1 Fixing Z values and formulae	1551152.cif
215509	2019-05-25	cif/ Adding structures of 1551151, 1551152, 1551153, 1551154, 1551155, 1551156, 1551157, 1551158 via cif-deposit CGI script.	1551152.cif